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PMIDDataArticle TitleCitationOrganizationData Download
27998678 18 Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.EBI Bioorg Med Chem Lett 27: 551-556 (2017) Merck KGaA 2D 3D TSV
27997879 15 Design and synthesis of emodin derivatives as novel inhibitors of ATP-citrate lyase.EBI Eur J Med Chem 126: 920-928 (2017) Harvard Medical School 2D 3D TSV
27997878 4 Design and synthesis of novel 2-substituted 11-keto-boswellic acid heterocyclic derivatives as anti-prostate cancer agents with Pin1 inhibition ability.EBI Eur J Med Chem 126: 910-919 (2017) Shenyang Pharmaceutical University 2D 3D TSV
27997172 109 Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.EBI J Med Chem 60: 386-402 (2017) The Scripps Research Institute 2D 3D TSV
27997171 48 Pyrimidine-Based Inhibitors of Dynamin I GTPase Activity: Competitive Inhibition at the Pleckstrin Homology Domain.EBI J Med Chem 60: 349-361 (2017) The University of Newcastle 2D 3D TSV
27997164 18 Synthesis of Novel c(AmpRGD)-Sunitinib Dual Conjugates as Molecular Tools Targeting theaEBI J Med Chem 60: 248-262 (2017) Universit£ degli Studi di Parma 2D 3D TSV
27996269 20 Novel Glycoprotein VI Antagonists as Antithrombotics: Synthesis, Biological Evaluation, and Molecular Modeling Studies on 2,3-Disubstituted Tetrahydropyrido(3,4-b)indoles.EBI J Med Chem 60: 322-337 (2017) Academy of Scientific and Innovative Research 2D 3D TSV
27996267 22 Covalent Modifiers: A Chemical Perspective on the Reactivity of?,?-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions.EBI J Med Chem 60: 839-885 (2017) University of Pittsburgh 2D 3D TSV
27996259 2 Spiro Meroterpenoids from Ganoderma applanatum.EBI J Nat Prod 80: 61-70 (2017) Chinese Academy of Sciences 2D 3D TSV
27996256 4 Zinc-Metalloproteinase Inhibitors: Evaluation of the Complex Role Played by the Zinc-Binding Group on Potency and Selectivity.EBI J Med Chem 60: 403-414 (2017) Universit£ Paris-Saclay 2D 3D TSV
27994767 27 Discovery and Optimization of Two Eis Inhibitor Families as Kanamycin Adjuvants against Drug-ResistantEBI ACS Med Chem Lett 7: 1219-1221 (2016) University of Kentucky 2D 3D TSV
27994766 28 Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.EBI ACS Med Chem Lett 7: 1213-1218 (2016) University of Dundee 2D 3D TSV
27994765 95 Discovery of Highly Potent Liver X Receptorß Agonists.EBI ACS Med Chem Lett 7: 1207-1212 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27994761 48 Gossypol with Hydrophobic Linear Esters Exhibits Enhanced Antitumor Activity as an Inhibitor of Antiapoptotic Proteins.EBI ACS Med Chem Lett 7: 1185-1190 (2016) Wuhan University School of Pharmaceutical Sciences 2D 3D TSV
27994760 25 PAR2 Modulators Derived from GB88.EBI ACS Med Chem Lett 7: 1179-1184 (2016) The University of Queensland 2D 3D TSV
27994758 130 Fused Heterocyclic Compounds as Potent Indoleamine-2,3-dioxygenase 1 Inhibitors.EBI ACS Med Chem Lett 7: 1167-1172 (2016) Indian Institute of Technology 2D 3D TSV
27994757 41 Discovery of Pyrazolopyrimidine Derivatives as Novel Dual Inhibitors of BTK and PI3Kd.EBI ACS Med Chem Lett 7: 1161-1166 (2016) Pvt. Ltd. 2D 3D TSV
27994756 54 Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents.EBI ACS Med Chem Lett 7: 1156-1160 (2016) Yale University 2D 3D TSV
27994755 18 Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization.EBI ACS Med Chem Lett 7: 1151-1155 (2016) Merck & Co. 2D 3D TSV
27994752 28 Identification of an Orally Efficacious GPR40/FFAR1 Receptor Agonist.EBI ACS Med Chem Lett 7: 1134-1138 (2016) Cadila Healthcare Ltd. 2D 3D TSV
27994750 48 Discovery of Potent and Selective Leads againstEBI ACS Med Chem Lett 7: 1124-1129 (2016) Turing Pharmaceuticals AG 2D 3D TSV
27994749 47 Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.EBI ACS Med Chem Lett 7: 1118-1123 (2016) AstraZeneca 2D 3D TSV
27994748 32 Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia.EBI ACS Med Chem Lett 7: 1112-1117 (2016) Broad Institute 2D 3D TSV
27994747 66 Discovery and Optimization of a Novel Triazole Series of GPR142 Agonists for the Treatment of Type 2 Diabetes.EBI ACS Med Chem Lett 7: 1107-1111 (2016) Merck & Co. 2D 3D TSV
27994746 4 Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.EBI ACS Med Chem Lett 7: 1102-1106 (2016) AbbVie Inc 2D 3D TSV
27994744 16 Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.EBI ACS Med Chem Lett 7: 1092-1096 (2016) University of Michigan 2D 3D TSV
27994742 34 Development of 1EBI ACS Med Chem Lett 7: 1082-1086 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27994741 48 Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors.EBI ACS Med Chem Lett 7: 1077-1081 (2016) Bristol-Myers Squibb R & D 2D 3D TSV
27994740 41 Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain.EBI ACS Med Chem Lett 7: 1073-1076 (2016) Universitat Jaume I 2D 3D TSV
27994739 25 New Series of BPL Inhibitors To Probe the Ribose-Binding Pocket ofEBI ACS Med Chem Lett 7: 1068-1072 (2016) University of Adelaide 2D 3D TSV
27994738 50 Sulfonamides as Selective NaEBI ACS Med Chem Lett 7: 1062-1067 (2016) Amgen Inc 2D 3D TSV
27994736 28 Discovery of Novel Bruton's Tyrosine Kinase (BTK) Inhibitors Bearing aEBI ACS Med Chem Lett 7: 1050-1055 (2016) Dalian Medical University 2D 3D TSV
27994735 163 Design and Synthesis of Novel Macrocyclic Mer Tyrosine Kinase Inhibitors.EBI ACS Med Chem Lett 7: 1044-1049 (2016) University of North Carolina at Chapel Hill 2D 3D TSV
27994734 5 New Peptidomimetic Boronates for Selective Inhibition of the Chymotrypsin-like Activity of the 26S Proteasome.EBI ACS Med Chem Lett 7: 1039-1043 (2016) The University of Adelaide 2D 3D TSV
27994733 6 Identification, Synthesis, and Biological Evaluation of the Major Human Metabolite of NLRP3 Inflammasome Inhibitor MCC950.EBI ACS Med Chem Lett 7: 1034-1038 (2016) The University of Queensland 2D 3D TSV
27994732 56 Development ofEBI ACS Med Chem Lett 7: 1028-1033 (2016) Tokyo Medical and Dental University 2D 3D TSV
27994731 3 Identification of Triptophenolide fromEBI ACS Med Chem Lett 7: 1024-1027 (2016) Chinese Academy of Medical Science 2D 3D TSV
27994730 6 Pyridyl Isonicotinamide Inhibitors of RAF Kinase.EBI ACS Med Chem Lett 7: 1022-1023 (2016) Dart Neuroscience LLC 2D 3D TSV
27994729 18 Macrocyclic Inhibitors of ERK2 Kinase.EBI ACS Med Chem Lett 7: 1020-1021 (2016) Dart Neuroscience LLC 2D 3D TSV
27994728 23 Pyrazole Inhibitors of GluN2B NMDA Receptor Subunit.EBI ACS Med Chem Lett 7: 1018-1019 (2016) Dart Neuroscience LLC 2D 3D TSV
27994726 19 Quinazoline Carboxamides as Selective Antagonists of Adenosine 2A Receptor.EBI ACS Med Chem Lett 7: 1014-1015 (2016) Dart Neuroscience LLC 2D 3D TSV
27994725 107 Imidazopyridazine Inhibitors of PI3Kß.EBI ACS Med Chem Lett 7: 1012-1013 (2016) Dart Neuroscience LLC 2D 3D TSV
27993517 43 Development of spiroguanidine-derived?7 neuronal nicotinic receptor partial agonists.EBI Bioorg Med Chem Lett 27: 578-581 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
27992714 27 Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.EBI J Med Chem 60: 415-427 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
27992221 81 Triazole Ureas Act as Diacylglycerol Lipase Inhibitors and Prevent Fasting-Induced Refeeding.EBI J Med Chem 60: 428-440 (2017) Leiden University 2D 3D TSV
27992216 62 Discovery of a Highly Potent, Selective, and Metabolically Stable Inhibitor of Receptor-Interacting Protein 1 (RIP1) for the Treatment of Systemic Inflammatory Response Syndrome.EBI J Med Chem 60: 972-986 (2017) National Institute of Biological Sciences 2D 3D TSV
27992102 6 Natural Product Kuwanon-L Inhibits HIV-1 Replication through Multiple Target Binding.BDB Chembiochem 18: 374-377 (2017) University of Siena 2D 3D TSV
27990801 6 Tryptophan-Rich Sensory Protein/Translocator Protein (TSPO) from Cyanobacterium Fremyella diplosiphon Binds a Broad Range of Functionally Relevant Tetrapyrroles.BDB Biochemistry 56: 73-84 (2017) Michigan State University 2D 3D TSV
27989666 13 Structure-activity relationships of benzothiazole GPR35 antagonists.EBI Bioorg Med Chem Lett 27: 612-615 (2017) University of North Carolina at Greensboro 2D 3D TSV
27989417 34 1-Heteroarylpropan-2-ones as inhibitors of fatty acid amide hydrolase: Studies on structure-activity relationships and metabolic stability.EBI Bioorg Med Chem 25: 825-837 (2017) University of M£nster 2D 3D TSV
27987485 74 Design, synthesis, docking and QSAR study of substituted benzimidazole linked oxadiazole as cytotoxic agents, EGFR and erbB2 receptor inhibitors.EBI Eur J Med Chem 126: 853-869 (2017) Hamdard University 2D 3D TSV
27983846 66 Highly Potent and Isoform Selective Dual Site Binding Tankyrase/Wnt Signaling Inhibitors That Increase Cellular Glucose Uptake and Have Antiproliferative Activity.EBI J Med Chem 60: 814-820 (2017) University of Bath 2D 3D TSV
27983845 24 Toward Understanding the Structural Basis of Partial Agonism at the Dopamine DEBI J Med Chem 60: 580-593 (2017) National Institute on Drug Abuse-Intramural Research Program 2D 3D TSV
27983835 81 Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin.EBI J Med Chem 60: 767-786 (2017) Pfizer Inc 2D 3D TSV
27982595 1 When Does Chemical Elaboration Induce a Ligand To Change Its Binding Mode?EBI J Med Chem 60: 128-145 (2017) Fox Chase Cancer Center 2D 3D TSV
27982588 58 Structure-Activity Relationships of Small Molecule Autotaxin Inhibitors with a Discrete Binding Mode.EBI J Med Chem 60: 722-748 (2017) University of Strathclyde 2D 3D TSV
27982494 6 Polar Hinges as Functionalized Conformational Constraints in (Bi)cyclic Peptides.BDB Chembiochem 18: 387-395 (2017) University of Glasgow 2D 3D TSV
27979595 73 Imidazopyridyl compounds as aldosterone synthase inhibitors.EBI Bioorg Med Chem Lett 27: 143-146 (2017) Merck USA 2D 3D TSV
27977197 2 Disulfide Bond-Containing Ajoene Analogues As Novel Quorum Sensing Inhibitors of Pseudomonas aeruginosa.EBI J Med Chem 60: 215-227 (2017) Nanyang Technological University 2D 3D TSV
27977195 8 Improved Potency of Indole-Based NorA Efflux Pump Inhibitors: From Serendipity toward Rational Design and Development.EBI J Med Chem 60: 517-523 (2017) University of Perugia 2D 3D TSV
27977190 42 Tri- and Tetrasubstituted Pyridinylimidazoles as Covalent Inhibitors of c-Jun N-Terminal Kinase 3.EBI J Med Chem 60: 594-607 (2017) Eberhard Karls Universit£t T£bingen 2D 3D TSV
27977181 8 An Orally Active Bradykinin BEBI J Med Chem 60: 504-510 (2017) Nanyang Technological University 2D 3D TSV
27977115 24 LSD1 Substrate Binding and Gene Expression Are Affected by HDAC1-Mediated Deacetylation.BDB ACS Chem Biol 12: 254-264 (2017) Wayne State University 2D 3D TSV
27976897 39 Potent, Selective, Allosteric Inhibition of Human Plasmin by Sulfated Non-Saccharide Glycosaminoglycan Mimetics.EBI J Med Chem 60: 641-657 (2017) Virginia Commonwealth University 2D 3D TSV
27976894 90 Discovery of 2H-Chromen-2-one Derivatives as G Protein-Coupled Receptor-35 Agonists.EBI J Med Chem 60: 362-372 (2017) Dalian Institute of Chemical Physics 2D 3D TSV
27966961 15 Newly Designed Quinolinol Inhibitors Mitigate the Effects of Botulinum Neurotoxin A in Enzymatic, Cell-Based, and ex Vivo Assays.EBI J Med Chem 60: 338-348 (2017) The Scripps Research Institute 2D 3D TSV
27966954 19 Discovery of 4-Methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((1-nicotinoylpiperidin-4-yl)oxy)benzamide (CHMFL-ABL/KIT-155) as a Novel Highly Potent Type II ABL/KIT Dual Kinase Inhibitor with a Distinct Hinge Binding.EBI J Med Chem 60: 273-289 (2017) High Magnetic Field Laboratory 2D 3D TSV
27966948 86 Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach.EBI J Med Chem 60: 608-626 (2017) Pharmaceutical Company Limited 2D 3D TSV
27966945 91 Oxime Ethers of (E)-11-Isonitrosostrychnine as Highly Potent Glycine Receptor Antagonists.EBI J Nat Prod 79: 2997-3005 (2016) The German University in Cairo 2D 3D TSV
27964995 42 Synthesis and optimization of novela-phenylglycinamides as selective TRPM8 antagonists.EBI Bioorg Med Chem 25: 727-742 (2017) Kissei Pharmaceutical Co., Ltd 2D 3D TSV
27964881 23 Bivalent SIRT1 inhibitors.EBI Bioorg Med Chem Lett 27: 180-186 (2017) Jiangsu University 2D 3D TSV
27959531 39 Challenges and Opportunities in the Development of Serine Synthetic Pathway Inhibitors for Cancer Therapy.EBI J Med Chem 60: 1227-1237 (2017) Universit£ Catholique de Louvain 2D 3D TSV
27959508 56 Transformation of the Non-Selective Aminocyclohexanol-Based Hsp90 Inhibitor into a Grp94-Seletive Scaffold.BDB ACS Chem Biol 12: 244-253 (2017) The University of Kansas 2D 3D TSV
27959494 4 Characterization of Protein Tyrosine Phosphatase 1B Inhibition by Chlorogenic Acid and Cichoric Acid.BDB Biochemistry 56: 96-106 (2017) Washington College 2D 3D TSV
27958732 93 Design and Synthesis of a New Series of 4-Heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes asa7 Nicotinic Receptor Agonists. 1. Development of Pharmacophore and Early Structure-Activity Relationship.EBI J Med Chem 59: 11171-11181 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27956039 38 Design, synthesis and pharmacological evaluation of 4-hydroxyphenylglycine and 4-hydroxyphenylglycinol derivatives as GPR88 agonists.EBI Bioorg Med Chem 25: 805-812 (2017) Research Triangle Institute 2D 3D TSV
27956037 8 Design and synthesis of phosphoryl-substituted diphenylpyrimidines (Pho-DPPYs) as potent Bruton's tyrosine kinase (BTK) inhibitors: Targeted treatment of B lymphoblastic leukemia cell lines.EBI Bioorg Med Chem 25: 765-772 (2017) Dalian Medical University 2D 3D TSV
27956035 10 Synthesis and characterization of novel, conjugated, fluorescent DNJ derivatives fora-glucosidase recognition.EBI Bioorg Med Chem 25: 773-778 (2017) Shibaura Institute of Technology 2D 3D TSV
27955926 16 Discovery of biphenyl imidazole derivatives as potent antifungal agents: Design, synthesis, and structure-activity relationship studies.EBI Bioorg Med Chem 25: 750-758 (2017) Shenyang Pharmaceutical University 2D 3D TSV
27955923 12 Thymidine esters as substrate analogue inhibitors of angiogenic enzyme thymidine phosphorylase in vitro.BDB Bioorg Chem 70: 44-56 (2017) University of Karachi 2D 3D TSV
27951490 72 2,4-Disubstituted quinazolines as amyloid-ß aggregation inhibitors with dual cholinesterase inhibition and antioxidant properties: Development and structure-activity relationship (SAR) studies.EBI Eur J Med Chem 126: 823-843 (2017) University of Waterloo 2D 3D TSV
27951489 78 Novel ferulic amide derivatives with tertiary amine side chain as acetylcholinesterase and butyrylcholinesterase inhibitors: The influence of carbon spacer length, alkylamine and aromatic group.EBI Eur J Med Chem 126: 810-822 (2017) Hu'nan University 2D 3D TSV
27951488 12 Novel dabigatran derivatives with a fluorine atom at the C-2 position of the terminal benzene ring: Design, synthesis and anticoagulant activity evaluation.EBI Eur J Med Chem 126: 799-809 (2017) Shanghai Institute of Technology 2D 3D TSV
27951485 59 Aurone Mannich base derivatives as promising multifunctional agents with acetylcholinesterase inhibition, anti-ß-amyloid aggragation and neuroprotective properties for the treatment of Alzheimer's disease.EBI Eur J Med Chem 126: 762-775 (2017) Sichuan University 2D 3D TSV
27943581 8 Reverse Biosynthesis: Generating Combinatorial Pools of Drug Leads from Enzyme-Mediated Fragmentation of Natural Products.BDB Chembiochem 18: 368-373 (2017) The University of Sydney 2D 3D TSV
27940419 31 Novel CLK1 inhibitors based on N-aryloxazol-2-amine skeleton - A possible way to dual VEGFR2 TK/CLK ligands.EBI Eur J Med Chem 126: 754-761 (2017) Comenius University in Bratislava 2D 3D TSV
27939900 36 MRSA Isolates from United States Hospitals Carry dfrG and dfrK Resistance Genes and Succumb to Propargyl-Linked Antifolates.BDB Cell Chem Biol 23: 1458-1467 (2016) University of Connecticut 2D 3D TSV
27939347 52 Coumarins and other fused bicyclic heterocycles with selective tumor-associated carbonic anhydrase isoforms inhibitory activity.EBI Bioorg Med Chem 25: 677-683 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
27939345 22 Influence of chain length on the activity of tripeptidomimetic antagonists for CXC chemokine receptor 4 (CXCR4).EBI Bioorg Med Chem 25: 646-657 (2017) University of Bergen 2D 3D TSV
27939174 84 Challenges in the development of an MEBI Bioorg Med Chem Lett 27: 171-175 (2017) Vanderbilt University Medical Center 2D 3D TSV
27936595 4 Physiological Mg(2+) Conditions Significantly Alter the Inhibition of HIV-1 and HIV-2 Reverse Transcriptases by Nucleoside and Non-Nucleoside Inhibitors in Vitro.BDB Biochemistry 56: 33-46 (2017) University of Maryland 2D 3D TSV
27936444 93 Amino derivatives of platanic acid act as selective and potent inhibitors of butyrylcholinesterase.EBI Eur J Med Chem 126: 652-668 (2017) Martin-Luther-University Halle-Wittenberg 2D 3D TSV
27935314 4 A Versatile Method to Determine the Cellular Bioavailability of Small-Molecule Inhibitors.EBI J Med Chem 60: 157-169 (2017) H. Lee Moffitt Cancer Center and Research Institute 2D 3D TSV
27933965 39 First Structure-Activity Relationship of 17ß-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.EBI J Med Chem 59: 10719-10737 (2016) Philipps University Marburg 2D 3D TSV
27933963 60 Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations.EBI J Med Chem 59: 10692-10704 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27933962 89 Design, Synthesis, and Pharmacological Characterization of 2-(2-Furanyl)thiazolo[5,4-d]pyrimidine-5,7-diamine Derivatives: New Highly Potent AEBI J Med Chem 59: 10564-10576 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27933961 62 Substituent Effects on Drug-Receptor H-bond Interactions: Correlations Useful for the Design of Kinase Inhibitors.EBI J Med Chem 59: 10629-10641 (2016) GlaxoSmithKline 2D 3D TSV
27933960 122 Novel and High Affinity 2-[(Diphenylmethyl)sulfinyl]acetamide (Modafinil) Analogues as Atypical Dopamine Transporter Inhibitors.EBI J Med Chem 59: 10676-10691 (2016) National Institute on Drug Abuse 2D 3D TSV
27933955 123 Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure-Activity Relationships.EBI J Med Chem 59: 10479-10497 (2016) Rhône-Poulenc Rorer 2D 3D TSV
27933954 122 Discovery of [5-Amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone (CH5183284/Debio 1347), An Orally Available and Selective Fibroblast Growth Factor Receptor (FGFR) Inhibitor.EBI J Med Chem 59: 10586-10600 (2016) Chugai Pharmaceutical Co. Ltd 2D 3D TSV
27933953 23 Synthesis and Characterization of a Novel?-Aminobutyric Acid Type A (GABAEBI J Med Chem 59: 10800-10806 (2016) University of Wisconsin-Milwaukee 2D 3D TSV
27933951 1 Identification of the Binding Site of Chroman-4-one-Based Sirtuin 2-Selective Inhibitors using Photoaffinity Labeling in Combination with Tandem Mass Spectrometry.EBI J Med Chem 59: 10794-10799 (2016) University of Gothenburg 2D 3D TSV
27933950 304 Structure-Activity Relationship, Drug Metabolism and Pharmacokinetics Properties Optimization, and in Vivo Studies of New Brain Penetrant Triple T-Type Calcium Channel Blockers.EBI J Med Chem 59: 10661-10675 (2016) Actelion Pharmaceuticals Ltd 2D 3D TSV
27933947 27 In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin.EBI J Med Chem 59: 10763-10773 (2016) TBA 2D 3D TSV
27933946 2 Measurement of Ligand-Target Residence Times byEBI J Med Chem 59: 10788-10793 (2016) University of Innsbruck 2D 3D TSV
27933945 55 Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLAEBI J Med Chem 59: 10738-10749 (2016) Astex Pharmaceuticals 2D 3D TSV
27933897 18 Tyrosyl-DNA Phosphodiesterase 1 Inhibitors: Usnic Acid Enamines Enhance the Cytotoxic Effect of Camptothecin.EBI J Nat Prod 79: 2961-2967 (2016) Siberian Branch of the Russian Academy of Sciences 2D 3D TSV
27933810 166 Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors: Transformation of Adenosine Derivatives into 5HTEBI J Med Chem 59: 11006-11026 (2016) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
27923619 13 Synthesis and application ofß-carbolines as novel multi-functional anti-Alzheimer's disease agents.EBI Bioorg Med Chem Lett 27: 232-236 (2017) University of Massachusetts Boston 2D 3D TSV
27923618 35 Novel 3-methylindoline inhibitors of EZH2: Design, synthesis and SAR.EBI Bioorg Med Chem Lett 27: 217-222 (2017) Integral BioSciences Pvt. Ltd 2D 3D TSV
27923617 70 Novel pyrazolo[1,5-a]pyridines with improved aqueous solubility as p110a-selective PI3 kinase inhibitors.EBI Bioorg Med Chem Lett 27: 187-190 (2017) University of Auckland 2D 3D TSV
27923535 39 Multitarget drug design strategy against Alzheimer's disease: Homoisoflavonoid Mannich base derivatives serve as acetylcholinesterase and monoamine oxidase B dual inhibitors with multifunctional properties.EBI Bioorg Med Chem 25: 714-726 (2017) Sichuan University 2D 3D TSV
27923497 38 In vivo anti-inflammatory activity and docking study of newly synthesized benzimidazole derivatives bearing oxadiazole and morpholine rings.BDB Bioorg Chem 70: 107-117 (2017) Jamia Hamdard (Hamdard University) 2D 3D TSV
27919657 24 Synthesis of novel steroidal agonists, partial agonists, and antagonists for the glucocorticoid receptor.EBI Bioorg Med Chem Lett 27: 347-353 (2017) The Scripps Research Institute 2D 3D TSV
27919612 4 An in-tether sulfoxide chiral center influences the biophysical properties of the N-capped peptides.EBI Bioorg Med Chem 25: 1756-1761 (2017) Peking University Shenzhen Graduate School 2D 3D TSV
27919611 60 Discovery of 4-sulfamoyl-phenyl-ß-lactams as a new class of potent carbonic anhydrase isoforms I, II, IV and VII inhibitors: The first example of subnanomolar CA IV inhibitors.EBI Bioorg Med Chem 25: 539-544 (2017) National Institute of Pharmaceutical Education and Research (NIPER) 2D 3D TSV
27918994 18 Importance of 5/6-aryl substitution on the pharmacological profile of 4'-((2-propyl-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid derived PPAR¿ agonists.EBI Eur J Med Chem 126: 590-603 (2017) University of Innsbruck 2D 3D TSV
27918993 29 Tetrahydropyranodiquinolin-8-amines as new, non hepatotoxic, antioxidant, and acetylcholinesterase inhibitors for Alzheimer's disease therapy.EBI Eur J Med Chem 126: 576-589 (2017) University of Sfax 2D 3D TSV
27916468 36 Design, synthesis and analgesic/anti-inflammatory evaluation of novel diarylthiazole and diarylimidazole derivatives towards selective COX-1 inhibitors with better gastric profile.EBI Bioorg Med Chem 25: 665-676 (2017) Beni-Suef University 2D 3D TSV
27915171 37 Progress in the development ofß-lactams as N-Acylethanolamine Acid Amidase (NAAA) inhibitors: Synthesis and SAR study of new, potent N-O-substituted derivatives.EBI Eur J Med Chem 126: 561-575 (2017) Istituto Italiano di Tecnologia 2D 3D TSV
27915169 19 Replacing the terminal piperidine in ceritinib with aliphatic amines confers activities against crizotinib-resistant mutants including G1202R.EBI Eur J Med Chem 126: 536-549 (2017) Korea Research Institute of Chemical Technology 2D 3D TSV
27914949 50 Anion inhibition profiles of the¿-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei responsible of melioidosis and highly drug resistant to common antibiotics.EBI Bioorg Med Chem 25: 575-580 (2017) Italy; Universit£ degliStudi di Firenze 2D 3D TSV
27914948 36 Triazolopyridine ethers as potent, orally active mGluEBI Bioorg Med Chem 25: 496-513 (2017) Bristol-Myers Squibb Co. 2D 3D TSV
27914947 11 Synthesis and binding monitoring of a new nanomolar PAMAM-based matrix metalloproteinases inhibitor (MMPIs).EBI Bioorg Med Chem 25: 523-527 (2017) University of Florence 2D 3D TSV
27914802 12 Synthesis and in vitro antiproliferative activity of C5-benzyl substituted 2-amino-pyrrolo[2,3-d]pyrimidines as potent Hsp90 inhibitors.EBI Bioorg Med Chem Lett 27: 237-241 (2017) Korea University 2D 3D TSV
27914800 11 Discovery of a new isomannide-based peptidomimetic synthetized by Ugi multicomponent reaction as human tissue kallikrein 1 inhibitor.EBI Bioorg Med Chem Lett 27: 314-318 (2017) Universidade Federal Fluminense 2D 3D TSV
27914796 14 Design and synthesis of new piperidone grafted acetylcholinesterase inhibitors.EBI Bioorg Med Chem Lett 27: 228-231 (2017) University of Nebraska Medical Center 2D 3D TSV
27914694 32 Synthesis of novel chromenones linked to 1,2,3-triazole ring system: Investigation of biological activities against Alzheimer's disease.BDB Bioorg Chem 70: 86-93 (2017) Tehran University of Medical Sciences 2D 3D TSV
27914363 6 New insights into the SAR and drug combination synergy of 2-(quinolin-4-yloxy)acetamides against Mycobacterium tuberculosis.EBI Eur J Med Chem 126: 491-501 (2017) Pontif£cia Universidade Cat£lica do Rio Grande do Sul 2D 3D TSV
27914362 54 An overview of the binding models of FGFR tyrosine kinases in complex with small molecule inhibitors.EBI Eur J Med Chem 126: 476-490 (2017) The First Affiliated Hospital of Zhengzhou University 2D 3D TSV
27913182 5 Virtual screening and biophysical studies lead to HSP90 inhibitors.EBI Bioorg Med Chem Lett 27: 277-281 (2017) University of Auckland 2D 3D TSV
27912175 14 Structural optimization of diphenylpyrimidine derivatives (DPPYs) as potent Bruton's tyrosine kinase (BTK) inhibitors with improved activity toward B leukemia cell lines.EBI Eur J Med Chem 126: 444-455 (2017) Dalian Medical University 2D 3D TSV
27908761 55 Discovery of dual positive allosteric modulators (PAMs) of the metabotropic glutamate 2 receptor and CysLT1 antagonists for treating migraine headache.EBI Bioorg Med Chem Lett 27: 323-328 (2017) Eli Lilly and Company 2D 3D TSV
27908755 32 Synthesis, evaluation and molecular modelling studies of 2-(carbazol-3-yl)-2-oxoacetamide analogues as a new class of potential pancreatic lipase inhibitors.EBI Bioorg Med Chem 25: 609-620 (2017) Birla Institute of Technology 2D 3D TSV
27908752 55 N-Propargylpiperidines with naphthalene-2-carboxamide or naphthalene-2-sulfonamide moieties: Potential multifunctional anti-Alzheimer's agents.EBI Bioorg Med Chem 25: 633-645 (2017) University of Ljubljana 2D 3D TSV
27908539 20 Design, synthesis, molecular docking, anti-Proteus mirabilis and urease inhibition of new fluoroquinolone carboxylic acid derivatives.BDB Bioorg Chem 70: 1-11 (2017) Minia University 2D 3D TSV
27907877 43 Synthesis, alkaline phosphatase inhibition studies and molecular docking of novel derivatives of 4-quinolones.EBI Eur J Med Chem 126: 408-420 (2017) Universit£t Rostock 2D 3D TSV
27907876 46 Rational design and synthesis of 1,5-disubstituted tetrazoles as potent inhibitors of the MDM2-p53 interaction.EBI Eur J Med Chem 126: 384-407 (2017) Jagiellonian University 2D 3D TSV
27899265 3 Discovery of novel DNA methyltransferase 3A inhibitors via structure-based virtual screening and biological assays.EBI Bioorg Med Chem Lett 27: 342-346 (2017) University of Science and Technology of China 2D 3D TSV
27894874 11 MARK inhibitors: Declaring a No-Go decision on a chemical series based on extensive DMPK experimentation.EBI Bioorg Med Chem Lett 27: 109-113 (2017) Merck & Co. 2D 3D TSV
27894870 141 A benzo[b]thiophene-based selective type 4 S1P receptor agonist.EBI Bioorg Med Chem Lett 27: 1-5 (2017) Harvard Medical School 2D 3D TSV
27894776 26 Design, synthesis, cyclooxygenase inhibition and biological evaluation of new 1,3,5-triaryl-4,5-dihydro-1H-pyrazole derivatives possessing amino/methanesulfonyl pharmacophore.BDB Bioorg Chem 70: 57-66 (2017) Beni-Suef University 2D 3D TSV
27894589 25 Discovery and preclinical evaluation of 7-benzyl-N-(substituted)-pyrrolo[3,2-d]pyrimidin-4-amines as single agents with microtubule targeting effects along with triple-acting angiokinase inhibition as antitumor agents.EBI Bioorg Med Chem 25: 545-556 (2017) Duquesne University 2D 3D TSV
27894044 37 An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold.EBI Eur J Med Chem 126: 298-352 (2017) University of KwaZulu-Natal 2D 3D TSV
27890381 2 Evaluation of dipeptide nitriles as inhibitors of rhodesain, a major cysteine protease of Trypanosoma brucei.EBI Bioorg Med Chem Lett 27: 45-50 (2017) Johannes Gutenberg University 2D 3D TSV
27890378 20 Design and synthesis of 4,5,6,7-tetrahydro-1H-1,2-diazepin-7-one derivatives as a new series of Phosphodiesterase 4 (PDE4) inhibitors.EBI Bioorg Med Chem Lett 27: 24-29 (2017) University of Genoa 2D 3D TSV
27889631 1 Design, synthesis and cytotoxicity studies of novel pyrazolo[1, 5-a]pyridine derivatives.EBI Eur J Med Chem 126: 277-285 (2017) CSIR-Central Salt & Marine Chemicals Research Institute 2D 3D TSV
27889630 6 1,2,3-Triazolyl ester of Ketorolac: A"Click Chemistry"-based highly potent PAK1-blocking cancer-killer.EBI Eur J Med Chem 126: 270-276 (2017) Kagoshima University 2D 3D TSV
27889629 23 Terminal functionalized thiourea-containing dipeptides as multidrug-resistance reversers that target 20S proteasome and cell proliferation.EBI Eur J Med Chem 126: 259-269 (2017) Guangxi Normal University 2D 3D TSV
27889287 7 Structure-activity relationship study of a small cyclic peptide H-c[Lys-Pro-Glu]-Arg-OH: a potent inhibitor of Vascular Endothelial Growth Factor interaction with Neuropilin-1.EBI Bioorg Med Chem 25: 597-602 (2017) University of Warsaw 2D 3D TSV
27888721 14 Discovery of resveratrol derivatives as novel LSD1 inhibitors: Design, synthesis and their biological evaluation.EBI Eur J Med Chem 126: 246-258 (2017) Xinxiang Medical University 2D 3D TSV
27887964 4 Anti-inflammatory tetraquinane diterpenoids from a Crinipellis species.EBI Bioorg Med Chem 25: 514-522 (2017) University of Kaiserslautern 2D 3D TSV
27886546 24 Biology-oriented drug synthesis (BIODS): In vitroß-glucuronidase inhibitory and in silico studies on 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl aryl carboxylate derivatives.EBI Eur J Med Chem 125: 1289-1299 (2017) University of Karachi 2D 3D TSV
27886545 15 Design, synthesis, docking studies and biological evaluation of novel dihydro-1,3,5-triazines as human DHFR inhibitors.EBI Eur J Med Chem 125: 1279-1288 (2017) Shanghai Institute of Pharmaceutical Industry 2D 3D TSV
27886544 46 3-Aroylindoles display antitumor activity in vitro and in vivo: Effects of N1-substituents on biological activity.EBI Eur J Med Chem 125: 1268-1278 (2017) Taipei Medical University 2D 3D TSV
27884697 65 3-Cyano-6-(5-methyl-3-pyrazoloamino) pyridines (Part 2): A dual inhibitor of Aurora kinase and tubulin polymerization.EBI Bioorg Med Chem Lett 26: 5860-5862 (2016) CXS Corporation 2D 3D TSV
27884694 16 Synthesis and carbonic anhydrase inhibitory properties of novel chalcone substituted benzenesulfonamides.EBI Bioorg Med Chem Lett 26: 5867-5870 (2016) Giresun University 2D 3D TSV
27884512 24 Design, synthesis and antithrombotic evaluation of novel non-peptide thrombin inhibitors.EBI Bioorg Med Chem 25: 458-470 (2017) China Pharmaceutical University 2D 3D TSV
27881238 6 Rational identification of natural organic compounds to target the intermolecular interaction between Foxm and DNA in colorectal cancer.BDB Bioorg Chem 70: 12-16 (2017) Linyi People's Hospital 2D 3D TSV
27876475 68 Microwave assisted synthesis of novel tetrazole/sulfonamide derivatives based on octahydroacridine, xanthene and chromene skeletons as inhibitors of the carbonic anhydrases isoforms I, II, IV and VII.EBI Bioorg Med Chem Lett 27: 86-89 (2017) Dumlupinar University 2D 3D TSV
27876467 9 A review on tacrine-based scaffolds as multi-target drugs (MTDLs) for Alzheimer's disease.EBI Eur J Med Chem 128: 332-345 (2017) Tehran University of Medical Sciences 2D 3D TSV
27876319 40 Development of a triazole class of highly potent Porcn inhibitors.EBI Bioorg Med Chem Lett 26: 5891-5895 (2016) UT Southwestern Medical Center 2D 3D TSV
27876318 38 Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency.EBI Bioorg Med Chem Lett 26: 5926-5930 (2016) Gilead Sciences Inc 2D 3D TSV
27876317 20 Discovery of SOAT2 inhibitors from synthetic small molecules.EBI Bioorg Med Chem Lett 26: 5899-5901 (2016) Kitasato University 2D 3D TSV
27876250 60 Structure-anticonvulsant activity studies in the group of (E)-N-cinnamoyl aminoalkanols derivatives monosubstituted in phenyl ring with 4-Cl, 4-CHEBI Bioorg Med Chem 25: 471-482 (2017) Jagiellonian University Medical College 2D 3D TSV
27871038 6 Imidazopyridine-fused [1,3]-diazepinones part 2: Structure-activity relationships and antiproliferative activity against melanoma cells.EBI Eur J Med Chem 125: 1225-1234 (2017) University of Montpellier 2D 3D TSV
27871037 20 Design, synthesis and SAR analysis of potent BACE1 inhibitors: Possible lead drug candidates for Alzheimer's disease.EBI Eur J Med Chem 125: 1213-1224 (2017) University of Sharjah 2D 3D TSV
27866910 9 Proteome-wide Profiling of Clinical PARP Inhibitors Reveals Compound-Specific Secondary Targets.BDB Cell Chem Biol 23: 1490-1503 (2016) H. Lee Moffitt Cancer Center & Research Institute 2D 3D TSV
27866818 84 The discovery of quinoline based single-ligand human HEBI Bioorg Med Chem Lett 26: 5855-5859 (2016) GlaxoSmithKline 2D 3D TSV
27865703 69 Discovery of 2-((2-chloro-6-fluorophenyl)amino)-N-(3-fluoro-5-(trifluoromethyl)phenyl)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxamide as potent, selective and efficacious microsomal prostaglandin EEBI Bioorg Med Chem Lett 26: 5977-5984 (2016) Glenmark Pharmaceuticals Limited 2D 3D TSV
27865702 2 Biosynthetic approaches to creating bioactive fungal metabolites: Pathway engineering and activation of secondary metabolism.EBI Bioorg Med Chem Lett 26: 5843-5850 (2016) RIKEN CSRS 2D 3D TSV
27865645 62 Discovery of SMP-304, a novel benzylpiperidine derivative with serotonin transporter inhibitory activity and 5-HTEBI Bioorg Med Chem 25: 293-304 (2017) Sumitomo Dainippon Pharma Co., Ltd 2D 3D TSV
27864071 116 Tetrahydroquinoline-based tricyclic amines as potent and selective agonists of the 5-HTEBI Bioorg Med Chem Lett 26: 5877-5882 (2016) Arena Pharmaceuticals 2D 3D TSV
27863747 21 Symmetrical aryl linked bis-iminothiazolidinones as new chemical entities for the inhibition of monoamine oxidases: Synthesis, in vitro biological evaluation and molecular modelling analysis.BDB Bioorg Chem 70: 17-26 (2017) Quaid-i-Azam University 2D 3D TSV
27863370 36 Novel tacrine-1,2,3-triazole hybrids: In vitro, in vivo biological evaluation and docking study of cholinesterase inhibitors.EBI Eur J Med Chem 125: 1200-1212 (2017) Tehran University of Medical Sciences 2D 3D TSV
27863021 30 Synthesis and anticholinesterase activity of new substituted benzo[d]oxazole-based derivatives.BDB Chem Biol Drug Des 89: 783-789 (2017) Shahid Bahonar University of Kerman 2D 3D TSV
27863017 18 Identification and structure-activity relationship of purine derivatives as novel MTH1 inhibitors.BDB Chem Biol Drug Des 89: 862-869 (2017) RIKEN Center for Life Science Technologies 2D 3D TSV
27860128 20 Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.BDB Chembiochem 18: 213-222 (2017) University of Florida 2D 3D TSV
27856238 17 Evaluation of known and novel inhibitors of Orai1-mediated store operated CaEBI Bioorg Med Chem 25: 440-449 (2017) The University of Queensland 2D 3D TSV
27856237 11 Synthesis, anticancer, and docking studies of salicyl-hydrazone analogues: A novel series of small potent tropomyosin receptor kinase A inhibitors.EBI Bioorg Med Chem 25: 389-396 (2017) Dongguk University 2D 3D TSV
27856236 19 Design, synthesis, biological evaluation, and molecular modeling studies of chalcone-rivastigmine hybrids as cholinesterase inhibitors.EBI Bioorg Med Chem 25: 360-371 (2017) South China University of Technology 2D 3D TSV
27856084 54 Difluorocyclobutylacetylenes as positive allosteric modulators of mGluR5 with reduced bioactivation potential.EBI Bioorg Med Chem Lett 26: 5871-5876 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27855360 23 Benzyloxynitrostyrene analogues - A novel class of selective and highly potent inhibitors of monoamine oxidase B.EBI Eur J Med Chem 125: 1193-1199 (2017) North-West University 2D 3D TSV
27855359 15 Discovery of benzimidazole derivatives as modulators of mitochondrial function: A potential treatment for Alzheimer's disease.EBI Eur J Med Chem 125: 1172-1192 (2017) Korea Institute of Science and Technology 2D 3D TSV
27852458 64 Treatment of estrogen-dependent diseases: Design, synthesis and profiling of a selective 17ß-HSD1 inhibitor with sub-nanomolar ICEBI Eur J Med Chem 127: 944-957 (2017) Saarland University 2D 3D TSV
27847273 13 Development of 1-aryl-3-furanyl/thienyl-imidazopyridine templates for inhibitors against hypoxia inducible factor (HIF)-1 transcriptional activity.EBI Bioorg Med Chem Lett 26: 5887-5890 (2016) Tokyo Institute of Innovative Research 2D 3D TSV
27847272 131 3D-QSAR studies of 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids as AKR1C3 inhibitors: Highlight the importance of molecular docking in conformation generation.EBI Bioorg Med Chem Lett 26: 5631-5638 (2016) Guangzhou Medical University 2D 3D TSV
27846451 60 SAR study of 5-alkynyl substituted quinazolin-4(3H)-ones as phosphoinositide 3-kinase delta (PI3K?) inhibitors.EBI Eur J Med Chem 125: 1156-1171 (2017) Shanghai Institute of Materia Medica (SIMM) 2D 3D TSV
27842892 18 Discovery of 4-[(5-arylidene-4-oxothiazolidin-3-yl)methyl]benzoic acid derivatives active as novel potent allosteric inhibitors of protein tyrosine phosphatase 1B: In silico studies and in vitro evaluation as insulinomimetic and anti-inflammatory agents.EBI Eur J Med Chem 127: 840-858 (2017) University of Messina 2D 3D TSV
27842891 75 AEBI Eur J Med Chem 127: 986-996 (2017) Advinus Therapeutics Ltd 2D 3D TSV
27842798 66 Synthesis, COX-1/2 inhibition activities and molecular docking study of isothiazolopyridine derivatives.EBI Bioorg Med Chem 25: 316-326 (2017) Wroclaw Medical University 2D 3D TSV
27842797 42 NTS2-selective neurotensin mimetics with tetrahydrofuran amino acids.EBI Bioorg Med Chem 25: 350-359 (2017) University of Regensburg 2D 3D TSV
27840070 28 Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.BDB Cell Chem Biol 23: 1335-1340 (2016) Eberhard Karls University Tuebingen 2D 3D TSV
27839920 9 Synthesis of Keap1-phosphorylated p62 and Keap1-Nrf2 protein-protein interaction inhibitors and their inhibitory activity.EBI Bioorg Med Chem Lett 26: 5956-5959 (2016) Keio University 2D 3D TSV
27839919 192 Decahydrobenzoquinolin-5-one sigma receptor ligands: Divergent development of both sigma 1 and sigma 2 receptor selective examples.EBI Bioorg Med Chem Lett 26: 5689-5694 (2016) University of Kansas 2D 3D TSV
27839918 28 Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).EBI Bioorg Med Chem Lett 26: 5947-5950 (2016) Takeda California Inc 2D 3D TSV
27839788 60 Integrated bioinformatics, computational and experimental methods to discover novel Raf/extracellular-signal regulated kinase (ERK) dual inhibitors against breast cancer cells.EBI Eur J Med Chem 127: 997-1011 (2017) Sichuan University 2D 3D TSV
27839787 18 A novel class ofa-glucosidase and HMG-CoA reductase inhibitors from Ganoderma leucocontextum and the anti-diabetic properties of ganomycin I in KK-AEBI Eur J Med Chem 127: 1035-1046 (2017) Chinese Academy of Sciences 2D 3D TSV
27839686 65 Discovery of a potent and selective ROMK inhibitor with improved pharmacokinetic properties based on an octahydropyrazino[2,1-c][1,4]oxazine scaffold.EBI Bioorg Med Chem Lett 26: 5695-5702 (2016) Merck Research Laboratories 2D 3D TSV
27838184 51 First molecular modeling report on novel arylpyrimidine kynurenine monooxygenase inhibitors through multi-QSAR analysis against Huntington's disease: A proposal to chemists!EBI Bioorg Med Chem Lett 26: 5712-5718 (2016) Dr. Hari Singh Gour University 2D 3D TSV
27838170 2 An evaluation of central penetration from a peripherally administered oxytocin receptor selective antagonist in nonhuman primates.EBI Bioorg Med Chem 25: 305-315 (2017) Emory University 2D 3D TSV
27838169 16 Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines.EBI Bioorg Med Chem 25: 11-19 (2017) University of Pavia 2D 3D TSV
27837994 30 Synthesis, biological evaluation, docking study and ulcerogenicity profiling of some novel quinoline-2-carboxamides as dual COXs/LOX inhibitors endowed with anti-inflammatory activity.EBI Eur J Med Chem 127: 972-985 (2017) Al-Azhar University 2D 3D TSV
27836402 44 Design and synthesis of water solubleß-aminosulfone analogues of SCH 900229 as¿-secretase inhibitors.EBI Bioorg Med Chem Lett 26: 5836-5841 (2016) Merck Research Laboratories 2D 3D TSV
27836401 57 Novel bicyclo[3.1.0]hexane analogs as antagonists of metabotropic glutamate 2/3 receptors for the treatment of depression.EBI Bioorg Med Chem Lett 26: 5663-5668 (2016) Eli Lilly and Company 2D 3D TSV
27836399 26 [2.2.1]-Bicyclic sultams as potent androgen receptor antagonists.EBI Bioorg Med Chem Lett 26: 5707-5711 (2016) Bristol-Myers Squibb Research and Development 2D 3D TSV
27836398 31 Discovery of 1,3-diethyl-7-methyl-8-(phenoxymethyl)-xanthine derivatives as novel adenosine AEBI Bioorg Med Chem Lett 26: 5951-5955 (2016) North-West University 2D 3D TSV
27836196 26 Optimization of benzoquinone and hydroquinone derivatives as potent inhibitors of human 5-lipoxygenase.EBI Eur J Med Chem 127: 715-726 (2017) Second University of Naples 2D 3D TSV
27829520 7 Affinity-based small fluorescent probe for NAD(P)H:quinone oxidoreductase 1 (NQO1). Design, synthesis and pharmacological evaluation.EBI Eur J Med Chem 127: 828-839 (2017) China Pharmaceutical University 2D 3D TSV
27829519 18 Synthesis, biological evaluation, QSAR and molecular dynamics simulation studies of potential fibroblast growth factor receptor 1 inhibitors for the treatment of gastric cancer.EBI Eur J Med Chem 127: 885-899 (2017) Wenzhou Medical Universtiy 2D 3D TSV
27825762 18 GPR40 agonists for the treatment of type 2 diabetes mellitus: The biological characteristics and the chemical space.EBI Bioorg Med Chem Lett 26: 5603-5612 (2016) Shanghai University 2D 3D TSV
27825553 18 Novel 5-nitropyrimidine derivatives bearing endo-azabicyclic alcohols/amines as potent GPR119 agonists.EBI Bioorg Med Chem 25: 254-260 (2017) Jiangxi University of Traditional Chinese Medicine 2D 3D TSV
27825552 152 Design, synthesis, and biological activity of novel, potent, and highly selective fused pyrimidine-2-carboxamide-4-one-based matrix metalloproteinase (MMP)-13 zinc-binding inhibitors.EBI Bioorg Med Chem 24: 6149-6165 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27823887 27 Targeting Alzheimer's disease by investigating previously unexplored chemical space surrounding the cholinesterase inhibitor donepezil.EBI Eur J Med Chem 127: 671-690 (2017) University of Pretoria 2D 3D TSV
27823886 96 Helixconstraints and amino acid substitution in GLP-1 increase cAMP and insulin secretion but not beta-arrestin 2 signaling.EBI Eur J Med Chem 127: 703-714 (2017) The University of Queensland 2D 3D TSV
27823885 50 Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies.EBI Eur J Med Chem 127: 781-792 (2017) University of Genoa 2D 3D TSV
27823880 2 Amaryllidaceae alkaloids with new framework types from Zephyranthes candida as potent acetylcholinesterase inhibitors.EBI Eur J Med Chem 127: 771-780 (2017) Huazhong University of Science and Technology 2D 3D TSV
27823879 88 New approach of delivering cytotoxic drugs towards CAIX expressing cells: A concept of dual-target drugs.EBI Eur J Med Chem 127: 691-702 (2017) Maastricht University Medical Centre 2D 3D TSV
27818110 61 Discovery of highly potent and selective orexin 1 receptor antagonists (1-SORAs) suitable for in vivo interrogation of orexin 1 receptor pharmacology.EBI Bioorg Med Chem Lett 26: 5809-5814 (2016) Merck Research Laboratories 2D 3D TSV
27818109 30 Novel 5-substituted 3-hydroxyphenyl and 3-nitrophenyl ethers of S-prolinol asa4ß2-nicotinic acetylcholine receptor ligands.EBI Bioorg Med Chem Lett 26: 5613-5617 (2016) Universit£ degli Studi di Milano 2D 3D TSV
27818030 5 Optimization and bioevaluation of Cdc37-derived peptides: An insight into Hsp90-Cdc37 protein-protein interaction modulators.EBI Bioorg Med Chem 25: 233-240 (2017) China Pharmaceutical University 2D 3D TSV
27816890 15 Modulating hydrogen-bond basicity within the context of protein-ligand binding: A case study with thrombin inhibitors that reveals a dominating role for desolvation.EBI Eur J Med Chem 125: 975-991 (2017) The State University of New York 2D 3D TSV
27816517 14 Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.EBI Bioorg Med Chem Lett 26: 5729-5731 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27816515 143 Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.EBI Bioorg Med Chem Lett 27: 114-120 (2017) Merck & Co. 2D 3D TSV
27816514 103 Discovery of novel pyrrolidineoxy-substituted heteroaromatics as potent and selective PI3K delta inhibitors with improved physicochemical properties.EBI Bioorg Med Chem Lett 26: 5657-5662 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27816267 1 4-Carbonyl-2,6-dibenzylidenecyclohexanone derivatives as small molecule inhibitors of STAT3 signaling pathway.EBI Bioorg Med Chem 24: 6174-6182 (2016) Soochow University 2D 3D TSV
27815121 132 Discovery of benzofuran propanoic acid GPR120 agonists: From uHTS hit to mechanism-based pharmacodynamic effects.EBI Bioorg Med Chem Lett 26: 5724-5728 (2016) Merck & Co. 2D 3D TSV
27815120 16 Identification of lead small molecule inhibitors of glycogen synthase kinase-3 beta using a fragment-linking strategy.EBI Bioorg Med Chem Lett 26: 5669-5673 (2016) Institute for Basic Science (IBS) 2D 3D TSV
27815118 112 Discovery of phenoxyindazoles and phenylthioindazoles as ROR¿ inverse agonists.EBI Bioorg Med Chem Lett 26: 5802-5808 (2016) Galderma R & D 2D 3D TSV
27815117 16 Discovery of 4-chloro-3-(5-(pyridin-3-yl)-1,2,4-oxadiazole-3-yl)benzamides as novel RET kinase inhibitors.EBI Bioorg Med Chem Lett 26: 5679-5684 (2016) Ocean University of China 2D 3D TSV
27815116 1 Thioxylated cyclosporin A for studying protein-drug interactions.EBI Bioorg Med Chem Lett 26: 5754-5756 (2016) Technical University Dresden 2D 3D TSV
27814560 17 Identification of a novel 5-amino-3-(5-cyclopropylisoxazol-3-yl)-1-isopropyl-1H-pyrazole-4-carboxamide as a specific RET kinase inhibitor.EBI Eur J Med Chem 125: 1145-1155 (2017) Korea Institute of Science and Technology (KIST) 2D 3D TSV
27810599 14 From pyrrolidinyl-benzodioxane to pyrrolidinyl-pyridodioxanes, or from unselective antagonism to selective partial agonism at?4?2 nicotinic acetylcholine receptor.EBI Eur J Med Chem 125: 1132-1144 (2017) Universit£ degli Studi di Milano 2D 3D TSV
27810597 12 Structure-activity relationship studies on 1-(2-oxopropyl)indole-5-carboxylic acids acting as inhibitors of cytosolic phospholipase AEBI Eur J Med Chem 125: 1107-1114 (2017) University of M£nster 2D 3D TSV
27810595 14 Rational design of nitrofuran derivatives: Synthesis and valuation as inhibitors of Trypanosoma cruzi trypanothione reductase.EBI Eur J Med Chem 125: 1088-1097 (2017) Universidad Nacional del Litoral 2D 3D TSV
27810440 30 Synthesis and structure activity relationships of glycine amide derivatives as novel Vascular Adhesion Protein-1 inhibitors.EBI Bioorg Med Chem 25: 187-201 (2017) Astellas Pharma Inc 2D 3D TSV
27810438 49 Improved binding affinities of pyrrolidine derivatives as Mcl-1 inhibitors by modifying amino acid side chains.EBI Bioorg Med Chem 25: 138-152 (2017) Shandong University 2D 3D TSV
27810243 87 Discovery of indazole ethers as novel, potent, non-steroidal glucocorticoid receptor modulators.EBI Bioorg Med Chem Lett 26: 5741-5748 (2016) AstraZeneca 2D 3D TSV
27810241 20 Synthesis and biological evaluation of novel 2,4,5-triarylimidazole-1,2,3-triazole derivatives via click chemistry asa-glucosidase inhibitors.EBI Bioorg Med Chem Lett 26: 5719-5723 (2016) Jishou University 2D 3D TSV
27809417 7 Design, synthesis, and biological evaluation of pyrimidine derivatives as potential inhibitors of human calcium/calmodulin-dependent protein kinase IV.BDB Chem Biol Drug Des 89: 741-754 (2017) B.R. Ambedkar Bihar University 2D 3D TSV
27802026 1 Magnetic Microbead Affinity Selection Screening (MagMASS) of Botanical Extracts for Inhibitors of 15-Lipoxygenase.EBI J Nat Prod 79: 2898-2902 (2016) University of Illinois at Chicago 2D 3D TSV
27793568 2 Functional 1,3a,6a-triazapentalene scaffold: Design of fluorescent probes for kinesin spindle protein (KSP).EBI Bioorg Med Chem Lett 26: 5765-5769 (2016) University of Shizuoka 2D 3D TSV
27791347 41 Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.BDB ACS Chem Biol 11: 3442-3451 (2016) Pfizer Inc 2D 3D TSV
27789142 17 Design, synthesis, and AChE inhibitory activity of new benzothiazole-piperazines.EBI Bioorg Med Chem Lett 26: 5387-5394 (2016) Anadolu University 2D 3D TSV
27789141 58 II. Discovery of a novel series of CXCR3 antagonists with a beta amino acid core.EBI Bioorg Med Chem Lett 26: 5429-5437 (2016) Sanofi Co. Ltd 2D 3D TSV
27789139 69 Design, synthesis, and evaluation of (2S,4R)-Ketoconazole sulfonamide analogs as potential treatments for Metabolic Syndrome.EBI Bioorg Med Chem Lett 26: 5825-5829 (2016) Temple University School of Pharmacy 2D 3D TSV
27789138 355 Synthesis and optimization of furano[3,2-d]pyrimidines as selective spleen tyrosine kinase (Syk) inhibitors.EBI Bioorg Med Chem Lett 26: 5562-5567 (2016) AbbVie Bioresearch Center 2D 3D TSV
27789137 63 I. Discovery of a novel series of CXCR3 antagonists. Multiparametric optimization of N,N-disubstituted benzylamines.EBI Bioorg Med Chem Lett 26: 5418-5428 (2016) Sanofi Co. Ltd 2D 3D TSV
27789075 15 Strategy for designing selectivea-l-rhamnosidase inhibitors: Synthesis and biological evaluation of l-DMDP cyclic isothioureas.EBI Bioorg Med Chem 25: 107-115 (2017) University of Toyama 2D 3D TSV
27783978 9 Recent discovery of non-nucleobase thymidine phosphorylase inhibitors targeting cancer.EBI Eur J Med Chem 124: 992-1003 (2016) AIMST University 2D 3D TSV
27783977 12 Targeting the entry region of Hsp90's ATP binding pocket with a novel 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl amide.EBI Eur J Med Chem 124: 1069-1080 (2016) Keimyung University 2D 3D TSV
27783975 37 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.EBI Eur J Med Chem 124: 1041-1056 (2016) France CNRS 2D 3D TSV
27783974 6 Synthesis of new donepezil analogues and investigation of their effects on cholinesterase enzymes.EBI Eur J Med Chem 124: 1026-1040 (2016) Anadolu University 2D 3D TSV
27780639 66 Discovery of potent inhibitors of the lysophospholipase autotaxin.EBI Bioorg Med Chem Lett 26: 5403-5410 (2016) Babraham Research Campus 2D 3D TSV
27780638 65 5-Aminopyrazole-4-carboxamide analogues are selective inhibitors of Plasmodium falciparum microgametocyte exflagellation and potential malaria transmission blocking agents.EBI Bioorg Med Chem Lett 26: 5487-5491 (2016) University of Washington 2D 3D TSV
27780618 7 Synthesis, structure-activity relationship and molecular docking of 3-oxoaurones and 3-thioaurones as acetylcholinesterase and butyrylcholinesterase inhibitors.EBI Bioorg Med Chem 25: 100-106 (2017) University of Gujrat 2D 3D TSV
27779399 22 Targeting the Nerve Growth Factor (NGF) Pathway in Drug Discovery. Potential Applications to New Therapies for Chronic Pain.EBI J Med Chem 60: 66-88 (2017) Eli Lilly and Company 2D 3D TSV
27777011 92 Variation of the aryl substituent on the piperazine ring within the 4-(piperazin-1-yl)-2,6-di(pyrrolidin-1-yl)pyrimidine scaffold unveils potent, non-competitive inhibitors of the inflammatory caspases.EBI Bioorg Med Chem Lett 26: 5476-5480 (2016) DePaul University 2D 3D TSV
27777009 11 Design, synthesis and activity of novel sorafenib analogues bearing chalcone unit.EBI Bioorg Med Chem Lett 26: 5450-5454 (2016) Jiangxi Science & Technology Normal University 2D 3D TSV
27777006 2 Inhibition of plasma lipid oxidation induced by peroxyl radicals, peroxynitrite, hypochlorite, 15-lipoxygenase, and singlet oxygen by clinical drugs.EBI Bioorg Med Chem Lett 26: 5411-5417 (2016) Kyoto Prefectural University of Medicine 2D 3D TSV
27777004 90 Identification of the minimum PAR4 inhibitor pharmacophore and optimization of a series of 2-methoxy-6-arylimidazo[2,1-b][1,3,4]thiadiazoles.EBI Bioorg Med Chem Lett 26: 5481-5486 (2016) Vanderbilt University Medical Center 2D 3D TSV
27776274 81 Discovery, structure-activity relationship studies, and anti-nociceptive effects of N-(1,2,3,4-tetrahydro-1-isoquinolinylmethyl)benzamides as novel opioid receptor agonists.EBI Eur J Med Chem 126: 202-217 (2017) National Health Research Institutes 2D 3D TSV
27775715 113 Design and characterization of bivalent BET inhibitors.BDB Nat Chem Biol 12: 1089-1096 (2016) Dana-Farber Cancer Institute Inc 2D 3D TSV
27775713 21 Small-molecule factor D inhibitors targeting the alternative complement pathway.BDB Nat Chem Biol 12: 1105-1110 (2016) Novartis Pharma AG 2D 3D TSV
27774136 21 Combined Interactions with IEBI ACS Med Chem Lett 7: 956-961 (2016) University of Camerino 2D 3D TSV
27774135 6 Design, Synthesis, and Antitumor Evaluation of 4-Amino-(1EBI ACS Med Chem Lett 7: 950-955 (2016) Shandong University 2D 3D TSV
27774134 1 Discovery of 8-Membered Ring Sulfonamides as Inhibitors of Oncogenic Mutant Isocitrate Dehydrogenase 1.EBI ACS Med Chem Lett 7: 944-949 (2016) Harvard University 2D 3D TSV
27774132 20 Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.EBI ACS Med Chem Lett 7: 933-938 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27774131 32 Development of a Potent and Selective HDAC8 Inhibitor.EBI ACS Med Chem Lett 7: 929-932 (2016) Boston University 2D 3D TSV
27774129 2 Concise SAR Exploration Based on the"Head-to-Tail" Approach: Discovery of PI4KIIIa Inhibitors Bearing Diverse Scaffolds.EBI ACS Med Chem Lett 7: 919-923 (2016) Japan Tobacco Inc 2D 3D TSV
27774128 38 Discovery of ONO-7300243 from a Novel Class of Lysophosphatidic Acid Receptor 1 Antagonists: From Hit to Lead.EBI ACS Med Chem Lett 7: 913-918 (2016) Ono Pharmaceutical Co., Ltd 2D 3D TSV
27774127 75 Discovery of a Series of 5,11-Dihydro-6EBI ACS Med Chem Lett 7: 908-912 (2016) Dana-Farber Cancer Institute Inc 2D 3D TSV
27774126 95 ExploringEBI ACS Med Chem Lett 7: 902-907 (2016) University of California San Francisco 2D 3D TSV
27774125 82 Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.EBI ACS Med Chem Lett 7: 896-901 (2016) Genentech 2D 3D TSV
27774124 76 Varying Chirality Across Nicotinic Acetylcholine Receptor Subtypes: Selective Binding of Quinuclidine Triazole Compounds.EBI ACS Med Chem Lett 7: 890-895 (2016) Mahidol University 2D 3D TSV
27774123 37 Discovery of AZD2716: A Novel Secreted Phospholipase AEBI ACS Med Chem Lett 7: 884-889 (2016) Astrazeneca 2D 3D TSV
27774122 8 Protease-Activated Receptor 1 (PAR-1) Antagonists as Potential Treatment for Acute Coronary Syndrome.EBI ACS Med Chem Lett 7: 881-883 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27774121 6 Therapeutic Potential of Smurf-1 Inhibitors for the Treatment of Pulmonary Arterial Hypertension (PAH).EBI ACS Med Chem Lett 7: 878-880 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27771180 49 Identification of 4-(2-furanyl)pyrimidin-2-amines as Janus kinase 2 inhibitors.EBI Bioorg Med Chem 25: 75-83 (2017) Central China Normal University 2D 3D TSV
27770735 6 Analogue based drug design, synthesis, molecular docking and anticancer evaluation of novel chromene sulfonamide hybrids as aromatase inhibitors and apoptosis enhancers.EBI Eur J Med Chem 124: 946-958 (2016) King Saud University 2D 3D TSV
27769672 2 Discovery and preliminary structure-activity relationship of 1H-indazoles with promising indoleamine-2,3-dioxygenase 1 (IDO1) inhibition properties.EBI Bioorg Med Chem 24: 6194-6205 (2016) Xihua University 2D 3D TSV
27769671 66 Synthesis and investigation of novel 6-(1,2,3-triazol-4-yl)-4-aminoquinazolin derivatives possessing hydroxamic acid moiety for cancer therapy.EBI Bioorg Med Chem 25: 27-37 (2017) Tsinghua University 2D 3D TSV
27769670 5 Bis(N-amidinohydrazones) and N-(amidino)-N'-aryl-bishydrazones: New classes of antibacterial/antifungal agents.EBI Bioorg Med Chem 25: 58-66 (2017) University of Kentucky 2D 3D TSV
27769668 32 The synthesis and biological evaluation of alkyl and benzyl naphthyridinium analogs of eupolauridine as potential antimicrobial and cytotoxic agents.EBI Bioorg Med Chem 24: 6119-6130 (2016) Southern Research Institute 2D 3D TSV
27769623 21 Metabolism-based structure optimization: Discovery of a potent and orally available tyrosine kinase ALK inhibitor bearing the tetracyclic benzo[b]carbazolone core.EBI Bioorg Med Chem Lett 26: 5399-5402 (2016) Ocean University of China 2D 3D TSV
27769621 109 Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.EBI Bioorg Med Chem Lett 26: 5580-5590 (2016) Amgen Inc 2D 3D TSV
27769620 59 Synthesis and biological evaluation of ranitidine analogs as multiple-target-directed cognitive enhancers for the treatment of Alzheimer's disease.EBI Bioorg Med Chem Lett 26: 5573-5579 (2016) University of South Carolina 2D 3D TSV
27769036 16 Green fluorescent protein chromophore derivatives as a new class of aldose reductase inhibitors.EBI Eur J Med Chem 125: 965-974 (2017) Toho University 2D 3D TSV
27769034 36 Design, synthesis and biological evaluation of [1,2,4]triazolo[1,5-a]pyrimidines as potent lysine specific demethylase 1 (LSD1/KDM1A) inhibitors.EBI Eur J Med Chem 125: 940-951 (2017) Zhengzhou University 2D 3D TSV
27769033 46 Urea-containing peptide boronic acids as potent proteasome inhibitors.EBI Eur J Med Chem 125: 925-939 (2017) Peking University 2D 3D TSV
27769032 3 Design of a doxorubicin-peptidomimetic conjugate that targets HER2-positive cancer cells.EBI Eur J Med Chem 125: 914-924 (2017) University of Louisiana at Monroe 2D 3D TSV
27768280 42 Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.BDB ACS Chem Biol 11: 3400-3411 (2016) Technical University of Munich 2D 3D TSV
27766867 109 Therapeutic Potential of Fatty Acid Amide Hydrolase, Monoacylglycerol Lipase, and N-Acylethanolamine Acid Amidase Inhibitors.EBI J Med Chem 60: 4-46 (2017) Universit£ de Lille 2D 3D TSV
27765511 36 Design, synthesis and structure-activity relationships of novel phenylalanine-based amino acids as kainate receptors ligands.EBI Bioorg Med Chem Lett 26: 5568-5572 (2016) Jagiellonian University Medical College 2D 3D TSV
27765510 8 Synthesis of linear and angular aryl-morpholino-naphth-oxazines, their DNA-PK, PI3K, PDE3A and antiplatelet activity.EBI Bioorg Med Chem Lett 26: 5534-5538 (2016) La Trobe University 2D 3D TSV
27765408 16 Design, synthesis and biological evaluation of novel non-covalent piperidine-containing peptidyl proteasome inhibitors.EBI Bioorg Med Chem 24: 6206-6214 (2016) Hangzhou Xixi Hospital 2D 3D TSV
27757418 27 Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.EBI Sci Adv 2: (2016) University of Oxford 2D 3D TSV
27754693 16 Isolation of Acacetin from Calea urticifolia with Inhibitory Properties against Human Monoamine Oxidase-A and -B.EBI J Nat Prod 79: 2538-2544 (2016) Temple University 2D 3D TSV
27754592 15 Validation of flavonoids as potential dipeptidyl peptidase III inhibitors: Experimental and computational approach.BDB Chem Biol Drug Des 89: 619-627 (2017) Josip Juraj Strossmayer University of Osijek 2D 3D TSV
27750152 24 Sodium hydrogen exchanger inhibitory activity of benzotriazole derivatives.EBI Eur J Med Chem 126: 183-189 (2017) Punjabi University 2D 3D TSV
27750150 8 (5aR)-5a-C-Pentyl-4-epi-isofagomine: A powerful inhibitor of lysosomalß-galactosidase and a remarkable chaperone for mutations associated with GM1-gangliosidosis and Morquio disease type B.EBI Eur J Med Chem 126: 160-170 (2017) Universit£ d'Orl£ans & CNRS 2D 3D TSV
27750148 7 Fragment-based discovery of novel pentacyclic triterpenoid derivatives as cholesteryl ester transfer protein inhibitors.EBI Eur J Med Chem 126: 143-153 (2017) China Pharmaceutical University 2D 3D TSV
27750146 58 Discovery of novel Ponatinib analogues for reducing KDR activity as potent FGFRs inhibitors.EBI Eur J Med Chem 126: 122-132 (2017) Chinese Academy of Sciences 2D 3D TSV
27750058 46 Rational design and synthesis of dihydropyrimidine based dual binding site acetylcholinesterase inhibitors.BDB Bioorg Chem 69: 91-101 (2016) Hazara University 2D 3D TSV
27750057 23 Design, synthesis, evaluation and molecular modelling studies of some novel 5,6-diphenyl-1,2,4-triazin-3(2H)-ones bearing five-member heterocyclic moieties as potential COX-2 inhibitors: A hybrid pharmacophore approach.BDB Bioorg Chem 69: 102-120 (2016) Indian Institute of Technology (Banaras Hindu University) 2D 3D TSV
27749061 26 Expanding the Cancer Arsenal with Targeted Therapies: Disarmament of the Antiapoptotic Bcl-2 Proteins by Small Molecules.EBI J Med Chem 60: 821-838 (2017) University of Maryland 2D 3D TSV
27749053 56 Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).EBI J Med Chem 59: 9567-9573 (2016) Sanofi R & D 2D 3D TSV
27748579 38 Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).BDB ACS Chem Biol 11: 3374-3382 (2016) University of Michigan 2D 3D TSV
27746002 2 Phenylindenone isomers as divergent modulators of p38a MAP kinase.EBI Bioorg Med Chem Lett 26: 5160-5163 (2016) Universit£ degli Studi di Siena 2D 3D TSV
27744252 102 Synthesis and evaluation of 7-substituted coumarin derivatives as multimodal monoamine oxidase-B and cholinesterase inhibitors for the treatment of Alzheimer's disease.EBI Eur J Med Chem 125: 853-864 (2017) University of the Western Cape 2D 3D TSV
27744187 42 Design, synthesis and biological evaluation of bambuterol analogues as novel inhibitors of butyrylcholinesterase.EBI Eur J Med Chem 126: 61-71 (2017) South China University of Technology 2D 3D TSV
27744182 16 Rapid preparation of (3R,4S,5R) polyhydroxylated pyrrolidine-based libraries to discover a pharmacological chaperone for treatment of Fabry disease.EBI Eur J Med Chem 126: 1-6 (2017) National Cheng Kung University 2D 3D TSV
27744115 16 Design, synthesis, cytotoxicity, HuTopoIIa inhibitory activity and molecular docking studies of pyrazole derivatives as potential anticancer agents.BDB Bioorg Chem 69: 77-90 (2016) Jamia Millia Islamia (A Central University) 2D 3D TSV
27739691 7 Fragment-to-Lead Medicinal Chemistry Publications in 2015.EBI J Med Chem 60: 89-99 (2017) Astex Pharmaceuticals 2D 3D TSV
27736063 34 Design, Synthesis, and Pharmacological Evaluation of 2-(2,5-Dimethyl-5,6,7,8-tetrahydroquinolin-8-yl)-N-aryl Propanamides as Novel Smoothened (Smo) Antagonists.EBI J Med Chem 59: 11050-11068 (2016) University of Chinese Academy of Sciences 2D 3D TSV
27731641 5 Isolation of Phorbol Esters from Euphorbia grandicornis and Evaluation of Protein Kinase C- and Human Platelet-Activating Effects of Euphorbiaceae Diterpenes.EBI J Nat Prod 79: 2658-2666 (2016) Kaohsiung Medical University 2D 3D TSV
27727127 16 Halogenated naphthochalcones and structurally related naphthopyrazolines with antitumor activity.EBI Bioorg Med Chem Lett 26: 5168-5171 (2016) University Bayreuth 2D 3D TSV
27727125 24 Recent progress in the identification of adenosine monophosphate-activated protein kinase (AMPK) activators.EBI Bioorg Med Chem Lett 26: 5139-5148 (2016) Pfizer Inc 2D 3D TSV
27726390 41 Natural-Based Indirubins Display Potent Cytotoxicity toward Wild-Type and T315I-Resistant Leukemia Cell Lines.EBI J Nat Prod 79: 2464-2471 (2016) Beckman Research Institute 2D 3D TSV
27723749 4 SF2312 is a natural phosphonate inhibitor of enolase.BDB Nat Chem Biol 12: 1053-1058 (2016) University of Texas M. D. Anderson Cancer Center 2D 3D TSV
27721157 32 Design, synthesis, in-silico and biological evaluation of novel donepezil derivatives as multi-target-directed ligands for the treatment of Alzheimer's disease.EBI Eur J Med Chem 125: 736-750 (2017) University of Delhi 2D 3D TSV
27721154 660 Exploration of the imidazo[1,2-b]pyridazine scaffold as a protein kinase inhibitor.EBI Eur J Med Chem 125: 696-709 (2017) University of Paris 2D 3D TSV
27721153 18 Design, synthesis and biological evaluation of new phthalimide and saccharin derivatives with alicyclic amines targeting cholinesterases, beta-secretase and amyloid beta aggregation.EBI Eur J Med Chem 125: 676-695 (2017) Jagiellonian University Medical College 2D 3D TSV
27721150 25 Selected C8 two-chain linkers enhance the adenosine AEBI Eur J Med Chem 125: 652-656 (2017) North-West University 2D 3D TSV
27721147 30 Imidazo[1,2-a]pyrazin-8-amine core for the design of new adenosine receptor antagonists: Structural exploration to target the AEBI Eur J Med Chem 125: 611-628 (2017) Universita degli Studi di Firenze 2D 3D TSV
27721146 22 (+)-and (-)-Phenazocine enantiomers: Evaluation of their dual opioid agonist/sEBI Eur J Med Chem 125: 603-610 (2017) University of Catania 2D 3D TSV
27720557 27 Discovery, design and synthesis of 6H-anthra[1,9-cd]isoxazol-6-one scaffold as G9a inhibitor through a combination of shape-based virtual screening and structure-based molecular modification.EBI Bioorg Med Chem 24: 6102-6108 (2016) China Pharmaceutical University 2D 3D TSV
27720555 29 Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction.EBI Bioorg Med Chem 24: 6109-6118 (2016) China Pharmaceutical University 2D 3D TSV
27720549 2 A monocyclic neodysiherbaine analog: Synthesis and evaluation.EBI Bioorg Med Chem Lett 26: 5164-5167 (2016) Yokohama City University 2D 3D TSV
27720548 16 Synthesis, structure determination, and biological evaluation of phenylsulfonyl hydrazide derivatives as potential anti-inflammatory agents.EBI Bioorg Med Chem Lett 26: 5193-5197 (2016) Kyung Hee University 2D 3D TSV
27720325 5 Novel approach of fragment-based lead discovery applied to renin inhibitors.EBI Bioorg Med Chem 24: 6066-6074 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27720295 212 Targeting the HSP60/10 chaperonin systems of Trypanosoma brucei as a strategy for treating African sleeping sickness.EBI Bioorg Med Chem Lett 26: 5247-5253 (2016) Indiana University 2D 3D TSV
27718573 2 Antitumor Activity of Lankacidin Group Antibiotics Is Due to Microtubule Stabilization via a Paclitaxel-like Mechanism.EBI J Med Chem 59: 9532-9540 (2016) University of Alberta 2D 3D TSV
27718474 40 Synthesis and evaluation of N-substituted 2-amino-4,5-diarylpyrimidines as selective adenosine AEBI Eur J Med Chem 125: 586-602 (2017) Leiden University 2D 3D TSV
27718472 77 Discovery of nanomolar ligands with novel scaffolds for the histamine H4 receptor by virtual screening.EBI Eur J Med Chem 125: 565-572 (2017) Bioprojet-Biotech 2D 3D TSV
27717652 275 Synthesis and evaluation of the structural elements in alkylated tetrahydroisoquinolines for binding to CNS receptors.EBI Bioorg Med Chem 24: 5730-5740 (2016) Florida A&M University 2D 3D TSV
27717544 75 Targeting prostate cancer with compounds possessing dual activity as androgen receptor antagonists and HDAC6 inhibitors.EBI Bioorg Med Chem Lett 26: 5222-5228 (2016) Integral BioSciences Pvt. Ltd 2D 3D TSV
27714957 18 Discovery of selective protein arginine methyltransferase 5 inhibitors and biological evaluations.BDB Chem Biol Drug Des 89: 585-598 (2017) Sichuan University 2D 3D TSV
27712939 63 Design, synthesis, and activity evaluation of selective inhibitors of anti-apoptotic Bcl-2 proteins: The effects on the selectivity of the P1 pockets in the active sites.EBI Bioorg Med Chem Lett 26: 5207-5211 (2016) China Pharmaceutical University 2D 3D TSV
27712055 10 Discovery and Characterization of Allosteric WNK Kinase Inhibitors.BDB ACS Chem Biol 11: 3338-3346 (2016) Novartis Institutes for BioMedical Research Inc 2D 3D TSV
27709945 62 Design, Synthesis, and Biological Evaluation of Novel Tetrahydroprotoberberine Derivatives (THPBs) as SelectiveaEBI J Med Chem 59: 9489-9502 (2016) Chinese Academy of Sciences 2D 3D TSV
27709883 26 A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction.BDB ACS Chem Biol 11: 3310-3318 (2016) Jagiellonian University 2D 3D TSV
27707605 61 Cyclic peptide-based potent and selective SIRT1/2 dual inhibitors harboring NEBI Bioorg Med Chem Lett 26: 5234-5239 (2016) Jiangsu University 2D 3D TSV
27693059 4 Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.BDB Cell Chem Biol 23: 1193-1205 (2016) Universitätsklinikum Frankfurt 2D 3D TSV
27692996 84 Neuroprotective effects of benzyloxy substituted small molecule monoamine oxidase B inhibitors in Parkinson's disease.EBI Bioorg Med Chem 24: 5929-5940 (2016) China Pharmaceutical University 2D 3D TSV
27692854 100 N-Arylsulfonyl-a-amino carboxamides are potent and selective inhibitors of the chemokine receptor CCR10 that show efficacy in the murine DNFB model of contact hypersensitivity.EBI Bioorg Med Chem Lett 26: 5277-5283 (2016) Boehringer Ingelheim Pharmaceuticals Inc 2D 3D TSV
27692832 7 Synthesis and evaluation of a 2-benzothiazolylphenylmethyl ether class of histamine H4 receptor antagonists.EBI Bioorg Med Chem Lett 26: 5263-5266 (2016) Bioprojet-Biotech 2D 3D TSV
27692547 7 Synthesis and activity of newly designed aroxyalkyl or aroxyethoxyethyl derivatives of piperazine on the cardiovascular and the central nervous systems.EBI Bioorg Med Chem Lett 26: 5315-5321 (2016) Jagiellonian University Medical College 2D 3D TSV
27692546 26 Identification of methionine aminopeptidase 2 as a molecular target of the organoselenium drug ebselen and its derivatives/analogues: Synthesis, inhibitory activity and molecular modeling study.EBI Bioorg Med Chem Lett 26: 5254-5259 (2016) Wroclaw University of Technology 2D 3D TSV
27692545 9 Design, synthesis, and biological evaluation ofa-hydroxyacyl-AMS inhibitors of amino acid adenylation enzymes.EBI Bioorg Med Chem Lett 26: 5340-5345 (2016) Weill Cornell Graduate School of Medical Sciences 2D 3D TSV
27692509 26 Design, synthesis, and evaluation of novel porcupine inhibitors featuring a fused 3-ring system based on the 'reversed' amide scaffold.EBI Bioorg Med Chem 24: 5861-5872 (2016) Soochow University 2D 3D TSV
27690435 20 Discovery and Development of Kelch-like ECH-Associated Protein 1. Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction Inhibitors: Achievements, Challenges, and Future Directions.EBI J Med Chem 59: 10837-10858 (2016) China Pharmaceutical University 2D 3D TSV
27690432 75 Discovery of Second Generation Reversible Covalent DPP1 Inhibitors Leading to an Oxazepane Amidoacetonitrile Based Clinical Candidate (AZD7986).EBI J Med Chem 59: 9457-9472 (2016) CHARLES RIVER DISCOVERY RESEARCH SERVICES UK LIMITED 2D 3D TSV
27689912 14 Antivirulence C-Mannosides as Antibiotic-Sparing, Oral Therapeutics for Urinary Tract Infections.EBI J Med Chem 59: 9390-9408 (2016) Fimbrion Therapeutics, Inc. 2D 3D TSV
27689733 11 Synthesis, evaluation, and CoMFA study of fluoroquinophenoxazine derivatives as bacterial topoisomerase IA inhibitors.EBI Eur J Med Chem 125: 515-527 (2017) University of Hawaii at Hilo 2D 3D TSV
27689732 30 Linker-switch approach towards new ATP binding site inhibitors of DNA gyrase B.EBI Eur J Med Chem 125: 500-514 (2017) University of Ljubljana 2D 3D TSV
27689729 17 Natural and synthetic bioactive inhibitors of glycogen synthase kinase.EBI Eur J Med Chem 125: 464-477 (2017) Jamia Hamdard (Hamdard University) 2D 3D TSV
27689727 46 Synthesis, biological evaluation and molecular modeling of 1-oxa-4-thiaspiro- and 1,4-dithiaspiro[4.5]decane derivatives as potent and selective 5-HTEBI Eur J Med Chem 125: 435-452 (2017) Universit£ degli Studi di Modena e Reggio Emilia 2D 3D TSV
27689726 89 Repurposing N,N'-bis-(arylamidino)-1,4-piperazinedicarboxamidines: An unexpected class of potent inhibitors of cholinesterases.EBI Eur J Med Chem 125: 430-434 (2017) Martin-Luther-University Halle-Wittenberg 2D 3D TSV
27689725 14 Synthesis, in vitro evaluation and molecular docking studies of novel triazine-triazole derivatives as potential?-glucosidase inhibitors.EBI Eur J Med Chem 125: 423-429 (2017) Jishou University 2D 3D TSV
27689724 26 Design, synthesis and biological evaluation of novel 2,3-dihydroquinazolin- 4(1H)-one derivatives as potential fXa inhibitors.EBI Eur J Med Chem 125: 411-422 (2017) China Pharmaceutical University 2D 3D TSV
27689388 5 First-in-Class Chemical Probes against Poly(ADP-ribose) Glycohydrolase (PARG) Inhibit DNA Repair with Differential Pharmacology to Olaparib.BDB ACS Chem Biol 11: 3179-3190 (2016) University of Manchester 2D 3D TSV
27688189 15 Synthesis and in vitro characterization of novel fluorinated derivatives of the translocator protein 18 kDa ligand CfO-DPA-714.EBI Eur J Med Chem 125: 346-359 (2017) Institute of Biomedical Imaging (I2BM) 2D 3D TSV
27688186 31 Design, synthesis and pharmacological evaluation of 4,5-diarylisoxazols bearing amino acid residues within the 3-amido motif as potent heat shock protein 90 (Hsp90) inhibitors.EBI Eur J Med Chem 125: 315-326 (2017) China Pharmaceutical University 2D 3D TSV
27688184 29 New azepino[4,3-b]indole derivatives as nanomolar selective inhibitors of human butyrylcholinesterase showing protective effects against NMDA-induced neurotoxicity.EBI Eur J Med Chem 125: 288-298 (2017) University of Bari"A. Moro" 2D 3D TSV
27688183 3 Identification of novel microsomal prostaglandin EEBI Eur J Med Chem 125: 278-287 (2017) University of Salerno 2D 3D TSV
27688181 40 Synthesis and evaluation of C9 alkoxy analogues of (-)-stepholidine as dopamine receptor ligands.EBI Eur J Med Chem 125: 255-268 (2017) City University of New York 2D 3D TSV
27688180 50 Design and discovery of 4-anilinoquinazoline-urea derivatives as dual TK inhibitors of EGFR and VEGFR-2.EBI Eur J Med Chem 125: 245-254 (2017) China Pharmaceutical University 2D 3D TSV
27687971 25 Tyrosyl-DNA phosphodiesterase inhibitors: Progress and potential.EBI Bioorg Med Chem 24: 5017-5027 (2016) Russian Academy of Sciences 2D 3D TSV
27687967 17 Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.EBI Bioorg Med Chem 24: 5771-5780 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27687674 4 Targeting cytochrome P450 (CYP) 1B1 with steroid derivatives.EBI Bioorg Med Chem Lett 26: 5272-5276 (2016) CHU de Qu£bec - Research Center (CHUL 2D 3D TSV
27687672 14 Design and synthesis of peptide-based macrocyclic cyclophilin inhibitors.EBI Bioorg Med Chem Lett 26: 5304-5307 (2016) AstraZeneca 2D 3D TSV
27687671 118 Identification of small molecules that bind to the mitochondrial protein mitoNEET.EBI Bioorg Med Chem Lett 26: 5350-5353 (2016) West Virginia University 2D 3D TSV
27682507 167 Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.EBI J Med Chem 59: 10549-10563 (2016) Genentech 2D 3D TSV
27681239 8 Synthesis and evaluation of dihydropyrimidinone-derived selenoesters as multi-targeted directed compounds against Alzheimer's disease.EBI Bioorg Med Chem 24: 5762-5770 (2016) Universidade Federal de Santa Catarina 2D 3D TSV
27676471 200 Further investigation of Paprotrain: Towards the conception of selective and multi-targeted CNS kinase inhibitors.EBI Eur J Med Chem 124: 920-934 (2016) CNRS 2D 3D TSV
27676469 64 Phenyltetrazolyl-phenylamides: Substituent impact on modulation capability and selectivity toward the efflux protein ABCG2 and investigation of interaction with the transporter.EBI Eur J Med Chem 124: 881-895 (2016) Rheinische Friedrich-Wilhelms-Universit£t Bonn 2D 3D TSV
27676184 29 Application of Fragment-Based de Novo Design to the Discovery of Selective Picomolar Inhibitors of Glycogen Synthase Kinase-3 Beta.EBI J Med Chem 59: 9018-9034 (2016) Sejong University 2D 3D TSV
27676089 35 A Cyclic Tetrapeptide ("Cyclodal") and Its Mirror-Image Isomer Are Both High-Affinityµ Opioid Receptor Antagonists.EBI J Med Chem 59: 9243-9254 (2016) Clinical Research Institute of Montreal 2D 3D TSV
27673482 4 Development of Selective CBP/P300 Benzoxazepine Bromodomain Inhibitors.EBI J Med Chem 59: 8889-8912 (2016) Ludwig-Maximilians-Universit£t M£nchen 2D 3D TSV
27671500 7 Wortmannilactones I-L, new NADH-fumarate reductase inhibitors, induced by adding suberoylanilide hydroxamic acid to the culture medium of Talaromyces wortmannii.EBI Bioorg Med Chem Lett 26: 5328-5333 (2016) Dalian University of Technology 2D 3D TSV
27671499 46 Tetrahydropyrazolo[4,3-c]pyridine derivatives as potent and peripherally selective cannabinoid-1 (CB1) receptor inverse agonists.EBI Bioorg Med Chem Lett 26: 5597-5601 (2016) Janssen Research and Development LLC 2D 3D TSV
27671498 43 Identification and optimization of a new series of anti-tubercular quinazolinones.EBI Bioorg Med Chem Lett 26: 5290-5299 (2016) Sanofi R & D 2D 3D TSV
27671496 46 Tetrahydroindazole derivatives as potent and peripherally selective cannabinoid-1 (CB1) receptor inverse agonists.EBI Bioorg Med Chem Lett 26: 5346-5349 (2016) Janssen Research and Development LLC 2D 3D TSV
27670099 43 Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.EBI Bioorg Med Chem 24: 5534-5545 (2016) Merck Research Laboratories 2D 3D TSV
27669815 4 Guttiferone A Aggregates Modulate Silent Information Regulator 1 (SIRT1) Activity.EBI J Med Chem 59: 9560-9566 (2016) University of Paris 2D 3D TSV
27669120 12 Novel 1,3,4-oxadiazole/oxime hybrids: Synthesis, docking studies and investigation of anti-inflammatory, ulcerogenic liability and analgesic activities.BDB Bioorg Chem 69: 48-63 (2016) Minia University 2D 3D TSV
27669118 18 Molecular docking studies and biological evaluation of 1,3,4-thiadiazole derivatives bearing Schiff base moieties as tyrosinase inhibitors.BDB Bioorg Chem 69: 29-36 (2016) Shaoyang University 2D 3D TSV
27668758 17 Evaluation of the anti-malarial activity and cytotoxicity of 2,4-diamino-pyrimidine-based kinase inhibitors.EBI Eur J Med Chem 124: 896-905 (2016) Kasetsart University 2D 3D TSV
27667561 16 Small-Molecule Chemical Probe Rescues Cells from Mono-ADP-Ribosyltransferase ARTD10/PARP10-Induced Apoptosis and Sensitizes Cancer Cells to DNA Damage.BDB Cell Chem Biol 23: 1251-1260 (2016) University of Oulu 2D 3D TSV
27666135 59 Rapid synthesis of flavone-based monoamine oxidase (MAO) inhibitors targeting two active sites using click chemistry.BDB Chem Biol Drug Des 89: 141-151 (2017) Zhejiang University of Technology 2D 3D TSV
27665180 14 Design and synthesis of novel HDAC8 inhibitory 2,5-disubstituted-1,3,4-oxadiazoles containing glycine and alanine hybrids with anti cancer activity.EBI Bioorg Med Chem 24: 5611-5617 (2016) Acharya Nagarjuna University 2D 3D TSV
27665178 42 Development of 6-arylcoumarins as nonsteroidal progesterone antagonists. Structure-activity relationships and fluorescence properties.EBI Bioorg Med Chem 24: 5602-5610 (2016) Ochanomizu University 2D 3D TSV
27663548 7 Design, synthesis, and structure-activity relationship of novel and effective apixaban derivatives as FXa inhibitors containing 1,2,4-triazole/pyrrole derivatives as P2 binding element.EBI Bioorg Med Chem 24: 5646-5661 (2016) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
27662218 29 2-Heteroarylidene-1-indanone derivatives as inhibitors of monoamine oxidase.BDB Bioorg Chem 69: 20-28 (2016) North-West University 2D 3D TSV
27662034 69 The replacement of the 2-methoxy substituent of N-((6,6-diphenyl-1,4-dioxan-2-yl)methyl)-2-(2-methoxyphenoxy)ethan-1-amine improves the selectivity for 5-HTEBI Eur J Med Chem 125: 233-244 (2017) Universit£ di Camerino 2D 3D TSV
27662032 33 Design, synthesis and evaluation of novel 2-amino-3-(naphth-2-yl)propanoic acid derivatives as potent inhibitors of platelet aggregation.EBI Eur J Med Chem 125: 197-209 (2017) China Pharmaceutical University 2D 3D TSV
27662031 1 Structure-activity relationship (SAR) study and design strategies of nitrogen-containing heterocyclic moieties for their anticancer activities.EBI Eur J Med Chem 125: 143-189 (2017) Hamdard University 2D 3D TSV
27660693 11 T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.EBI ACS Med Chem Lett 7: 868-72 (2016) Takeda Pharmaceutical Company Ltd. 2D 3D TSV
27660692 70 Discovery of a Selective Phosphoinositide-3-Kinase (PI3K)-¿ Inhibitor (IPI-549) as an Immuno-Oncology Clinical Candidate.EBI ACS Med Chem Lett 7: 862-7 (2016) Infinity Pharmaceuticals Inc 2D 3D TSV
27660691 29 Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.EBI ACS Med Chem Lett 7: 857-61 (2016) Lilly Research Laboratories 2D 3D TSV
27660690 4 Diversity-Oriented Synthesis as a Strategy for Fragment Evolution against GSK3ß.EBI ACS Med Chem Lett 7: 852-6 (2016) Institute of Harvard and MIT 2D 3D TSV
27660689 32 Cellular Activity of New Small Molecule Protein Arginine Deiminase 3 (PAD3) Inhibitors.EBI ACS Med Chem Lett 7: 847-51 (2016) Yale University 2D 3D TSV
27660688 28 Modifications of a Nanomolar Cyclic Peptide Antagonist for the EphA4 Receptor To Achieve High Plasma Stability.EBI ACS Med Chem Lett 7: 841-6 (2016) The Scripps Research Institute 2D 3D TSV
27660687 9 Polar Recognition Group Study of Keap1-Nrf2 Protein-Protein Interaction Inhibitors.EBI ACS Med Chem Lett 7: 835-40 (2016) China Pharmaceutical University 2D 3D TSV
27660686 28 Discovery of 5-Phenyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinazolin-4-amine as a Potent I Kur Inhibitor.EBI ACS Med Chem Lett 7: 831-4 (2016) Bristol-Myers Squibb 2D 3D TSV
27660684 18 PPAR Agonists, Compounds, Pharmaceutical Compositions, and Methods of Use Thereof.EBI ACS Med Chem Lett 7: 824-5 (2016) Temple University 2D 3D TSV
27660683 36 Treatment of Pain with Spirocylic Cyclohexane Derivatives Having Dual Specificity for ORL-1 and ?-Opioid Receptors.EBI ACS Med Chem Lett 7: 822-3 (2016) Dart Neuroscience LLC 2D 3D TSV
27658802 41 Overview of the SAMPL5 host-guest challenge: Are we doing better?BDB J Comput Aided Mol Des (2016) University of California San Diego 2D 3D TSV
27658798 376 8-Substituted 1,3-dimethyltetrahydropyrazino[2,1-f]purinediones: Water-soluble adenosine receptor antagonists and monoamine oxidase B inhibitors.EBI Bioorg Med Chem 24: 5462-5480 (2016) University of Bonn 2D 3D TSV
27658796 6 Advances in rationally designed dual inhibitors of HIV-1 reverse transcriptase and integrase.EBI Bioorg Med Chem 24: 5007-5016 (2016) Wuhan Institute of Technology 2D 3D TSV
27658794 5 Synthesis of phenylpiperazine derivatives of 1,4-benzodioxan as selective COX-2 inhibitors and anti-inflammatory agents.EBI Bioorg Med Chem 24: 5626-5632 (2016) Shandong University of Technology 2D 3D TSV
27658793 17 New inhibitors of tyrosyl-DNA phosphodiesterase I (Tdp 1) combining 7-hydroxycoumarin and monoterpenoid moieties.EBI Bioorg Med Chem 24: 5573-5581 (2016) Siberian Branch of the Russian Academy of Sciences 2D 3D TSV
27658792 24 Arylsulfonamide derivatives of (aryloxy)ethyl pyrrolidines and piperidines asaEBI Bioorg Med Chem 24: 5582-5591 (2016) Jagiellonian University Medical College 2D 3D TSV
27658790 24 Design, synthesis, and biological characterization of novel PEG-linked dimeric modulators for CXCR4.EBI Bioorg Med Chem 24: 5393-5399 (2016) Upstate Medical University 2D 3D TSV
27658368 54 Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.EBI Bioorg Med Chem Lett 26: 5092-5097 (2016) F. Hoffmann-La Roche Inc 2D 3D TSV
27658001 7 Designed Small-Molecule Inhibitors of the Anthranilyl-CoA Synthetase PqsA Block Quinolone Biosynthesis in Pseudomonas aeruginosa.BDB ACS Chem Biol 11: 3061-3067 (2016) East Carolina University 2D 3D TSV
27657811 20 Synthesis and evaluation of new benzodioxole-based dithiocarbamate derivatives as potential anticancer agents and hCA-I and hCA-II inhibitors.EBI Eur J Med Chem 125: 190-196 (2017) Anadolu University 2D 3D TSV
27657809 12 Targeting telomerase with radiolabeled inhibitors.EBI Eur J Med Chem 125: 117-129 (2017) University of Oxford 2D 3D TSV
27654218 56 Synthesis and biological evaluation of a series of N-alkylated imidazole alkanoic acids as mGAT3 selective GABA uptake inhibitors.EBI Eur J Med Chem 124: 852-880 (2016) Ludwig-Maximilians-Universit£t M£nchen 2D 3D TSV
27651294 25 Thermodynamic properties of leukotriene AEBI Bioorg Med Chem 24: 5243-5248 (2016) Goethe-University Frankfurt 2D 3D TSV
27650925 15 Synthesis of a selective HDAC6 inhibitor active in neuroblasts.EBI Bioorg Med Chem Lett 26: 4955-4959 (2016) University of Geneva 2D 3D TSV
27647375 9 Design and synthesis of triarylacrylonitrile analogues of tamoxifen with improved binding selectivity to protein kinase C.EBI Bioorg Med Chem 24: 5495-5504 (2016) University of Michigan 2D 3D TSV
27647374 18 Human 15-LOX-1 active site mutations alter inhibitor binding and decrease potency.EBI Bioorg Med Chem 24: 5380-5387 (2016) University of California Santa Cruz 2D 3D TSV
27647372 86 Exploration of substituted arylpiperazine-tetrazoles as promising dual norepinephrine and dopamine reuptake inhibitors.EBI Bioorg Med Chem 24: 5546-5555 (2016) Chonnam National University 2D 3D TSV
27647367 36 A new Suzuki synthesis of triphenylethylenes that inhibit aromatase and bind to estrogen receptorsa andß.EBI Bioorg Med Chem 24: 5400-5409 (2016) Purdue University 2D 3D TSV
27647366 33 Free fatty acid receptor 1 (GPR40) agonists containing spirocyclic periphery inspired by LY2881835.EBI Bioorg Med Chem 24: 5481-5494 (2016) Saint Petersburg State University 2D 3D TSV
27644332 59 Class II Phosphoinositide 3-Kinases as Novel Drug Targets.EBI J Med Chem 60: 47-65 (2017) Curtin University 2D 3D TSV
27643714 26 Identification of Ligand Binding Hot Spots of the Histamine HEBI J Med Chem 59: 9047-9061 (2016) Vrije Universiteit Amsterdam 2D 3D TSV
27643641 1 [1,2]Oxazolo[5,4-e]isoindoles as promising tubulin polymerization inhibitors.EBI Eur J Med Chem 124: 840-851 (2016) Universit£ di Palermo 2D 3D TSV
27643559 28 Further investigation of inhibitors of MRSA pyruvate kinase: Towards the conception of novel antimicrobial agents.EBI Eur J Med Chem 125: 1-13 (2017) Simon Fraser University 2D 3D TSV
27641472 6 Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel KEBI Bioorg Med Chem Lett 26: 4919-4924 (2016) Pfizer Inc 2D 3D TSV
27639366 41 Design and synthesis of chiral 2H-chromene-N-imidazolo-amino acid conjugates as aldose reductase inhibitors.EBI Eur J Med Chem 124: 750-762 (2016) Osmania University 2D 3D TSV
27639363 141 Synthesis and biological evaluation of new 6-hydroxypyridazinone benzisoxazoles: Potential multi-receptor-targeting atypical antipsychotics.EBI Eur J Med Chem 124: 713-728 (2016) Huazhong University of Science and Technology 2D 3D TSV
27639361 88 Synthesis and biological evaluation of novel hybrids of highly potent and selectivea4ß2-Nicotinic acetylcholine receptor (nAChR) partial agonists.EBI Eur J Med Chem 124: 689-697 (2016) University of Illinois at Chicago 2D 3D TSV
27637151 35 Discovery of novel 2',4'-dimethyl-[4,5'-bithiazol]-2-yl amino derivatives as orally bioavailable TRPV4 antagonists for the treatment of pain: Part 1.EBI Bioorg Med Chem Lett 26: 4930-4935 (2016) Shionogi & Co., Ltd 2D 3D TSV
27636002 228 ß-Sulfonamido Functionalized Aspartate Analogues as Excitatory Amino Acid Transporter Inhibitors: Distinct Subtype Selectivity Profiles Arising from Subtle Structural Differences.EBI J Med Chem 59: 8771-8786 (2016) University of Copenhagen 2D 3D TSV
27634676 11 Synthesis and biological evaluation of azole-diphenylpyrimidine derivatives (AzDPPYs) as potent T790M mutant form of epidermal growth factor receptor inhibitors.EBI Bioorg Med Chem 24: 5505-5512 (2016) Dalian Medical University 2D 3D TSV
27634196 60 Discovery of novel 2',4'-dimethyl-[4,5'-bithiazol]-2-yl amino derivatives as orally bioavailable TRPV4 antagonists for the treatment of pain: Part 2.EBI Bioorg Med Chem Lett 26: 4936-4941 (2016) Shionogi & Co., Ltd 2D 3D TSV
27626828 148 Identification of a New Class of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitors Followed by a Structure-Activity Relationship Study.EBI J Med Chem 59: 8757-8770 (2016) University of Copenhagen 2D 3D TSV
27624527 19 Synthesis of (benzimidazol-2-yl)aniline derivatives as glycogen phosphorylase inhibitors.EBI Bioorg Med Chem 24: 5423-5430 (2016) Egypt National Research Centre 2D 3D TSV
27624523 33 Synthesis, molecular modeling and SAR study of novel pyrazolo[5,1-f][1,6]naphthyridines as CBEBI Bioorg Med Chem 24: 5291-5301 (2016) Universit£ degli Studi di Sassari 2D 3D TSV
27624521 16 Molecular docking studies, biological and toxicity evaluation of dihydroisoquinoline derivatives as potential anticancer agents.EBI Bioorg Med Chem 24: 5302-5314 (2016) National Institute of Public Health-National Institute of Hygiene 2D 3D TSV
27624520 24 An LP1 analogue, selective MOR agonist with a peculiar pharmacological profile, used to scrutiny the ligand binding domain.EBI Bioorg Med Chem 24: 5280-5290 (2016) University of Catania 2D 3D TSV
27624076 24 Design and synthesis of curcumin derivatives as tau and amyloidß dual aggregation inhibitors.EBI Bioorg Med Chem Lett 26: 5024-5028 (2016) Doshisha University 2D 3D TSV
27624074 25 Application of oxime-diversification to optimize ligand interactions within a cryptic pocket of the polo-like kinase 1 polo-box domain.EBI Bioorg Med Chem Lett 26: 5009-5012 (2016) National Cancer Institute-Frederick 2D 3D TSV
27622747 30 Synthesis and bioactivity of novel isoxazole chalcone derivatives on tyrosinase and melanin synthesis in murine B16 cells for the treatment of vitiligo.EBI Bioorg Med Chem 24: 5440-5448 (2016) Chinese Academy of Sciences 2D 3D TSV
27622746 18 Structure-activity relationship studies of non-carboxylic acid peroxisome proliferator-activated receptor ?/? (PPAR?/?) dual agonists.EBI Bioorg Med Chem 24: 5455-5461 (2016) The University of Tokyo 2D 3D TSV
27622745 12 Carbohydrate-based peptidomimetics targeting neuropilin-1: Synthesis, molecular docking study and in vitro biological activities.EBI Bioorg Med Chem 24: 5315-5325 (2016) Universit£ de Lorraine 2D 3D TSV
27622287 56 Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.BDB ACS Chem Biol 11: 3084-3092 (2016) University of Kentucky 2D 3D TSV
27620969 16 Pyrazole-based potent inhibitors of GGT1: Synthesis, biological evaluation, and molecular docking studies.EBI Eur J Med Chem 124: 666-676 (2016) King Fahd University of Petroleum and Minerals 2D 3D TSV
27617803 36 A Novel Parkinson's Disease Drug Candidate with Potent Anti-neuroinflammatory Effects through the Src Signaling Pathway.EBI J Med Chem 59: 9062-9079 (2016) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
27617704 8 Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.EBI J Med Chem 59: 8787-8803 (2016) University of Athens 2D 3D TSV
27616456 21 Synthesis, in vitro evaluation and molecular docking studies of novel coumarin-isatin derivatives as a-glucosidase inhibitors.BDB Chem Biol Drug Des 89: 456-463 (2017) Jishou University 2D 3D TSV
27614919 66 Synthesis and biological evaluation of santacruzamate A analogues for anti-proliferative and immunomodulatory activity.EBI Bioorg Med Chem 24: 5183-5196 (2016) University of Connecticut 2D 3D TSV
27614411 25 Synthesis and biological evaluation of new aryl-alkyl(alkenyl)-4-benzylpiperidines, novel Sigma Receptor (SR) modulators, as potential anticancer-agents.EBI Eur J Med Chem 124: 649-665 (2016) University of Pavia 2D 3D TSV
27614410 27 Synthesis and evaluation of xanthine oxidase inhibitory and antioxidant activities of 2-arylbenzo[b]furan derivatives based on salvianolic acid C.EBI Eur J Med Chem 124: 637-648 (2016) China Pharmaceutical University 2D 3D TSV
27612545 37 Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.EBI Bioorg Med Chem Lett 26: 5051-5057 (2016) Bristol-Myers Squibb Research & Development 2D 3D TSV
27608177 202 Discovery of an Orally Bioavailable Gonadotropin-Releasing Hormone Receptor Antagonist.EBI J Med Chem 59: 9150-9172 (2016) SK Chemicals Company Ltd. 2D 3D TSV
27607918 4 Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.BDB Biochemistry 55: 5587-5594 (2016) University of California Irvine 2D 3D TSV
27607020 31 Versatile Picklocks To Access All Opioid Receptors: Tuning the Selectivity and Functional Profile of the Cyclotetrapeptide c[Phe-d-Pro-Phe-Trp] (CJ-15,208).EBI J Med Chem 59: 9255-9261 (2016) University of Bologna 2D 3D TSV
27606885 103 Discovery and Optimization of 1-Phenoxy-2-aminoindanes as Potent, Selective, and Orally Bioavailable Inhibitors of the NaEBI J Med Chem 59: 8812-8829 (2016) Sanofi-Aventis Deutschland GmbH 2D 3D TSV
27606717 93 Optimization and Structure-Activity Relationships of Phosphinic Pseudotripeptide Inhibitors of Aminopeptidases That Generate Antigenic Peptides.EBI J Med Chem 59: 9107-9123 (2016) National and Kapodistrian University of Athens 2D 3D TSV
27606546 218 Design, Synthesis, and Biological Evaluation of First-in-Class Dual Acting Histone Deacetylases (HDACs) and Phosphodiesterase 5 (PDE5) Inhibitors for the Treatment of Alzheimer's Disease.EBI J Med Chem 59: 8967-9004 (2016) University of Navarra 2D 3D TSV
27603793 12 Investigating the Reaction Mechanism of F420-Dependent Glucose-6-phosphate Dehydrogenase from Mycobacterium tuberculosis: Kinetic Analysis of the Wild-Type and Mutant Enzymes.BDB Biochemistry 55: 5566-5577 (2016) The University of Texas at Arlington 2D 3D TSV
27601373 18 Identification of indole scaffold-based dual inhibitors of NOD1 and NOD2.EBI Bioorg Med Chem 24: 5221-5234 (2016) University of Ljubljana 2D 3D TSV
27599745 106 Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.EBI Bioorg Med Chem Lett 26: 5044-5050 (2016) Vitae Pharmaceuticals 2D 3D TSV
27598521 22 Discovery of Selective Inhibitors Targeting Acetylcholinesterase 1 from Disease-Transmitting Mosquitoes.EBI J Med Chem 59: 9409-9421 (2016) Ume£ University 2D 3D TSV
27598312 51 Design and Synthesis of Potent Quinazolines as Selectiveß-Glucocerebrosidase Modulators.EBI J Med Chem 59: 8508-20 (2016) Northwestern University Feinberg School of Medicine 2D 3D TSV
27598236 59 High-affinity small molecular blockers of mixed lineage leukemia 1 (MLL1)-WDR5 interaction inhibit MLL1 complex H3K4 methyltransferase activity.EBI Eur J Med Chem 124: 480-489 (2016) China Pharmaceutical University 2D 3D TSV
27598234 4 Design, synthesis, and biological evaluation of fluorinated imidazo[1,2-a]pyridine derivatives with potential antipsychotic activity.EBI Eur J Med Chem 124: 456-467 (2016) Jagiellonian University Medical College 2D 3D TSV
27597727 1 Neurodegenerative diseases linked to misfolded proteins and their therapeutic approaches: A review.EBI Eur J Med Chem 124: 1121-1141 (2016) Aligarh Muslim University 2D 3D TSV
27597418 16 Inhibition of the enzymes in the leukotriene and prostaglandin pathways in inflammation by 3-aryl isocoumarins.EBI Eur J Med Chem 124: 428-434 (2016) Bhupat and Jyoti Mehta School of Biosciences 2D 3D TSV
27597415 18 Synthesis, antiamoebic and molecular docking studies of furan-thiazolidinone hybrids.EBI Eur J Med Chem 124: 393-406 (2016) Jamia Millia Islamia 2D 3D TSV
27597413 58 Development of highly potent phosphodiesterase 4 inhibitors with anti-neuroinflammation potential: Design, synthesis, and structure-activity relationship study of catecholamides bearing aromatic rings.EBI Eur J Med Chem 124: 372-379 (2016) Southern Medical University 2D 3D TSV
27597412 1 Bis(indolyl)phenylmethane derivatives are effective small molecules for inhibition of amyloid fibril formation by hen lysozyme.EBI Eur J Med Chem 124: 361-371 (2016) Payam Noor University 2D 3D TSV
27597247 4 Pyrazolodiazepine derivatives with agonist activity toward Drosophila RYamide receptor.EBI Bioorg Med Chem Lett 26: 5116-5118 (2016) Gwangju Institute of Science and Technology 2D 3D TSV
27597246 17 Design, synthesis and in vitro evaluation of amidoximes as histone deacetylase inhibitors for cancer therapy.EBI Bioorg Med Chem Lett 26: 4679-4683 (2016) Qilu Normal University 2D 3D TSV
27597245 25 Benzo[b]thiophene-2-carboxamide derivatives as potent urotensin-II receptor antagonists.EBI Bioorg Med Chem Lett 26: 4684-4686 (2016) Korea Research Institute of Chemical Technology 2D 3D TSV
27595538 36 Focused screening to identify new adenosine kinase inhibitors.EBI Bioorg Med Chem 24: 5127-5133 (2016) University of Bonn 2D 3D TSV
27595421 21 The discovery and preclinical characterization of 6-chloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)quinoline-5-carboxamide based P2X7 antagonists.EBI Bioorg Med Chem Lett 26: 4781-4784 (2016) Janssen Research and Development LLC 2D 3D TSV
27595330 6 Small-molecule WNK inhibition regulates cardiovascular and renal function.BDB Nat Chem Biol 12: 896-898 (2016) Novartis Institutes 2D 3D TSV
27595327 8 Inhibition of Mcl-1 through covalent modification of a noncatalytic lysine side chain.BDB Nat Chem Biol 12: 931-936 (2016) Oncology Innovative Medicines Unit 2D 3D TSV
27594550 1 Synthesis and activity evaluation of the cyclic dipeptides arylidene N-alkoxydiketopiperazines.EBI Bioorg Med Chem 24: 5197-5205 (2016) Hebei University of Science & Technology 2D 3D TSV
27592744 64 Design and optimization of (3-aryl-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-ones as potent PLK4 inhibitors with oral antitumor efficacy.EBI Bioorg Med Chem Lett 26: 4625-4630 (2016) EntreMed Inc. 2D 3D TSV
27592633 13 Modeling, Synthesis, and Biological Evaluation of Potential Retinoid X Receptor (RXR)-Selective Agonists: Analogues of 4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethynyl]benzoic Acid (Bexarotene) and 6-(Ethyl(5,5,8,8-tetrahydronaphthalen-2-yl)amino)nicotinic Acid (NEt-TMN).EBI J Med Chem 59: 8924-8940 (2016) Arizona State University 2D 3D TSV
27592503 4 Synthesis and Enantiomeric Separation of a Novel Spiroketal Derivative: A Potent Human Telomerase Inhibitor with High in Vitro Anticancer Activity.EBI J Med Chem 59: 9140-9149 (2016) Istituto di Farmacologia Traslazionale 2D 3D TSV
27592396 40 New piperidine-hydrazone derivatives: Synthesis, biological evaluations and molecular docking studies as AChE and BChE inhibitors.EBI Eur J Med Chem 124: 270-283 (2016) Gaziantep University 2D 3D TSV
27592392 12 Identification of acylthiourea derivatives as potent Plk1 PBD inhibitors.EBI Eur J Med Chem 124: 229-236 (2016) Peking University 2D 3D TSV
27591013 44 Novel multifunctional dopamine DEBI Bioorg Med Chem 24: 5088-5102 (2016) Wayne State University 2D 3D TSV
27591009 54 Development, synthesis and structure-activity-relationships of inhibitors of the macrophage infectivity potentiator (Mip) proteins of Legionella pneumophila and Burkholderia pseudomallei.EBI Bioorg Med Chem 24: 5134-5147 (2016) University of W£rzburg 2D 3D TSV
27591008 23 Synthesis and biological evaluation of N-cyanoalkyl-, N-aminoalkyl-, and N-guanidinoalkyl-substituted 4-aminoquinoline derivatives as potent, selective, brain permeable antitrypanosomal agents.EBI Bioorg Med Chem 24: 5162-5171 (2016) University of Barcelona 2D 3D TSV
27591007 16 Synthesis and evaluation of 6-pyrazoylamido-3N-substituted azabicyclo[3,1,0]hexane derivatives as T-type calcium channel inhibitors for treatment of neuropathic pain.EBI Bioorg Med Chem 24: 5028-5035 (2016) Korea Institutes of Science and Technology (KIST) 2D 3D TSV
27591006 24 Discovery of N-(1-(3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl)ethyl)acetamides as novel acetyl-CoA carboxylase 2 (ACC2) inhibitors with peroxisome proliferator-activated receptora/d (PPARa/d) dual agonistic activity.EBI Bioorg Med Chem 24: 5258-5269 (2016) The University of Tokyo 2D 3D TSV
27589480 72 Design and Synthesis of an Investigational Nonapeptide KISS1 Receptor (KISS1R) Agonist, Ac-d-Tyr-Hydroxyproline (Hyp)-Asn-Thr-Phe-azaGly-Leu-Arg(Me)-Trp-NHEBI J Med Chem 59: 8804-8811 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27589335 78 Synthesis and biological evaluation of novel dasatinib analogues as potent DDR1 and DDR2 kinase inhibitors.BDB Chem Biol Drug Des 89: 420-427 (2017) Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences 2D 3D TSV
27589035 41 Isonicotinohydrazones as inhibitors of alkaline phosphatase and ecto-5'-nucleotidase.BDB Chem Biol Drug Des 89: 365-370 (2017) Quaid-i-Azam University 2D 3D TSV
27588426 2 Inhibition of the Flavin-Dependent Monooxygenase Siderophore A (SidA) Blocks Siderophore Biosynthesis and Aspergillus fumigatus Growth.BDB ACS Chem Biol 11: 3035-3042 (2016) Virginia Tech 2D 3D TSV
27588346 50 Antitumor Activity of Cytotoxic Cyclooxygenase-2 Inhibitors.BDB ACS Chem Biol 11: 3052-3060 (2016) Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine 2D 3D TSV
27584694 103 Discovery of a Potent, Selective, and Cell-Active Dual Inhibitor of Protein Arginine Methyltransferase 4 and Protein Arginine Methyltransferase 6.EBI J Med Chem 59: 9124-9139 (2016) Icahn School of Medicine at Mount Sinai 2D 3D TSV
27583770 82 Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two LockeEBI J Med Chem 59: 9173-9200 (2016) Bristol-Myers Squibb Research and Development 2D 3D TSV
27580186 9 Design, synthesis and biological evaluation of dihydroquinoxalinone derivatives as BRD4 inhibitors.BDB Bioorg Chem 68: 236-44 (2016) China Pharmaceutical University 2D 3D TSV
27579727 33 Discovery of 8-Trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine (JNJ-46356479), a Selective and Orally Bioavailable mGlu2 Receptor Positive Allosteric Modulator (PAM).EBI J Med Chem 59: 8495-507 (2016) Janssen Pharmaceutica NV 2D 3D TSV
27579577 91 Preparation, Antiepileptic Activity, and Cardiovascular Safety of Dihydropyrazoles as Brain-Penetrant T-Type Calcium Channel Blockers.EBI J Med Chem 59: 8398-411 (2016) Actelion Pharmaceuticals Ltd 2D 3D TSV
27578248 7 Dual action Smac mimetics-zinc chelators as pro-apoptotic antitumoral agents.EBI Bioorg Med Chem Lett 26: 4613-4619 (2016) Istituto di Scienze e Tecnologie Molecolari (ISTM) 2D 3D TSV
27578246 158 Optimisation of a novel series of potent and orally bioavailable azanaphthyridine SYK inhibitors.EBI Bioorg Med Chem Lett 26: 4606-4612 (2016) GlaxoSmithKline R&D 2D 3D TSV
27578245 46 2-Benzylidene-1-indanone derivatives as inhibitors of monoamine oxidase.EBI Bioorg Med Chem Lett 26: 4599-4605 (2016) North-West University 2D 3D TSV
27576294 2 Synthesis and evaluation of 2,5 and 2,6 pyridine-based CXCR4 inhibitors.EBI Bioorg Med Chem 24: 5052-5060 (2016) Georgia State University 2D 3D TSV
27575476 30 Potent selective monoamine oxidase B inhibition by maackiain, a pterocarpan from the roots of Sophora flavescens.EBI Bioorg Med Chem Lett 26: 4714-4719 (2016) Sunchon National University 2D 3D TSV
27575470 12 Increasing metabolic stability via the deuterium kinetic isotope effect: An example from a proline-amide-urea aminothiazole series of phosphatidylinositol-3 kinase alpha inhibitors.EBI Bioorg Med Chem Lett 26: 4729-4734 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27575469 15 Optimization of the choline transporter (CHT) inhibitor ML352: Development of VU6001221, an improved in vivo tool compound.EBI Bioorg Med Chem Lett 26: 4637-4640 (2016) Vanderbilt University Medical Center 2D 3D TSV
27573544 43 Discovery of novel inhibitors of Aurora kinases with indazole scaffold: In silico fragment-based and knowledge-based drug design.EBI Eur J Med Chem 124: 186-199 (2016) Taiwan National Health Research Institutes 2D 3D TSV
27572707 8 A simple and efficient synthesis of novel inhibitors of alpha-glucosidase based on benzimidazole skeleton and molecular docking studies.BDB Bioorg Chem 68: 226-35 (2016) Recep Tayyip Erdogan University 2D 3D TSV
27571219 247 Structure-Activity Relationships and Kinetic Studies of Peptidic Antagonists of CBX Chromodomains.EBI J Med Chem 59: 8913-8923 (2016) University of North Carolina at Chapel Hill 2D 3D TSV
27571038 18 Exploring the N-Terminal Region of C-X-C Motif Chemokine 12 (CXCL12): Identification of Plasma-Stable Cyclic Peptides As Novel, Potent C-X-C Chemokine Receptor Type 4 (CXCR4) Antagonists.EBI J Med Chem 59: 8369-80 (2016) Second University of Naples 2D 3D TSV
27570890 57 Non-Acidic Free Fatty Acid Receptor 4 Agonists with Antidiabetic Activity.EBI J Med Chem 59: 8868-8878 (2016) University of Southern Denmark 2D 3D TSV
27570878 7 A Rapid and Efficient Assay for the Characterization of Substrates and Inhibitors of Nicotinamide N-Methyltransferase.BDB Biochemistry 55: 5307-15 (2016) Utrecht University 2D 3D TSV
27570243 7 Bioactive diterpenoids from Trigonostemon chinensis: Structures, NO inhibitory activities, and interactions with iNOS.EBI Bioorg Med Chem Lett 26: 4785-4789 (2016) Nankai University 2D 3D TSV
27569197 30 Mycobacterium Tuberculosis (MTB) GyrB inhibitors: An attractive approach for developing novel drugs against TB.EBI Eur J Med Chem 124: 160-185 (2016) R. C. Patel Institute of Pharmaceutical Education and Research 2D 3D TSV
27569195 16 New telmisartan-derived PPAR¿ agonists: Impact of the 3D-binding mode on the pharmacological profile.EBI Eur J Med Chem 124: 138-152 (2016) Universit£t Innsbruck 2D 3D TSV
27568085 13 Indole-based allosteric inhibitors of HIV-1 integrase.EBI Bioorg Med Chem Lett 26: 4748-4752 (2016) The Ohio State University 2D 3D TSV
27567369 20 Structure-activity relationship of novel series of 1,5-disubstituted tetrazoles as cyclooxygenase-2 inhibitors: Design, synthesis, bioassay screening and molecular docking studies.EBI Bioorg Med Chem Lett 26: 4757-4762 (2016) American University of Madaba 2D 3D TSV
27567368 12 Structural determinants of diphenethylamines for interaction with the¿ opioid receptor: Synthesis, pharmacology and molecular modeling studies.EBI Bioorg Med Chem Lett 26: 4769-4774 (2016) University of Innsbruck 2D 3D TSV
27567079 21 Discovery of a 7-arylaminobenzimidazole series as novel CRF1 receptor antagonists.EBI Bioorg Med Chem 24: 4675-4691 (2016) Takeda Pharmaceutical Company Ltd 2D 3D TSV
27567078 3 Towards the PET radiotracer for p75 neurotrophin receptor: [(11)C]LM11A-24 shows biological activity in vitro, but unfavorable ex vivo and in vivo profile.EBI Bioorg Med Chem 24: 4759-4765 (2016) University of British Columbia 2D 3D TSV
27567077 28 Synthesis and aromatase inhibitory evaluation of 4-N-nitrophenyl substituted amino-4H-1,2,4-triazole derivatives.EBI Bioorg Med Chem 24: 4723-4730 (2016) Key Laboratory of Industrial Fermentation Microbiology (Tianjin University of Science & Technology) 2D 3D TSV
27567076 9 Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway.EBI Bioorg Med Chem 24: 4750-4758 (2016) Georgia Institute of Technology 2D 3D TSV
27565954 11 Synthesis, biological evaluation, and molecular docking studies of new pyrazol-3-one derivatives with aromatase inhibition activities.BDB Chem Biol Drug Des 88: 832-843 (2016) Yueyang Vocational Technical College 2D 3D TSV
27564532 3 Discovery of a Potent Acyclic, Tripeptidic, Acyl Sulfonamide Inhibitor of Hepatitis C Virus NS3 Protease as a Back-up to Asunaprevir with the Potential for Once-Daily Dosing.EBI J Med Chem 59: 8042-60 (2016) Bristol-Myers Squibb Research and Development 2D 3D TSV
27564419 2 Synthesis and Antiobesity Properties of 6-(4-Chlorophenyl)-3-(4-((3,3-difluoro-1-hydroxycyclobutyl)methoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one (BMS-814580): A Highly Efficacious Melanin Concentrating Hormone Receptor 1 (MCHR1) Inhibitor.EBI J Med Chem 59: 8848-8858 (2016) Bristol-Myers Squibb Research & Development 2D 3D TSV
27564135 499 1,2,4-Triazolyl 5-Azaspiro[2.4]heptanes: Lead Identification and Early Lead Optimization of a New Series of Potent and Selective Dopamine D3 Receptor Antagonists.EBI J Med Chem 59: 8549-76 (2016) Aptuit s.r.l 2D 3D TSV
27563406 128 Discovery of Fluoromethylketone-Based Peptidomimetics as Covalent ATG4B (Autophagin-1) Inhibitors.EBI ACS Med Chem Lett 7: 802-6 (2016) Roche Pharma Research and Early Development 2D 3D TSV
27563405 5 Aligning Potency and Pharmacokinetic Properties for Pyridine-Based NCINIs.EBI ACS Med Chem Lett 7: 797-801 (2016) Boehringer Ingelheim (Canada) Ltd 2D 3D TSV
27563404 36 Small Molecule Antagonists of the Nuclear Androgen Receptor for the Treatment of Castration-Resistant Prostate Cancer.EBI ACS Med Chem Lett 7: 785-90 (2016) University of Pittsburgh 2D 3D TSV
27563403 8 Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1.EBI ACS Med Chem Lett 7: 780-4 (2016) University of Minnesota 2D 3D TSV
27563402 24 Selective AKR1C3 Inhibitors Potentiate Chemotherapeutic Activity in Multiple Acute Myeloid Leukemia (AML) Cell Lines.EBI ACS Med Chem Lett 7: 774-9 (2016) Texas Tech University Health Sciences Center 2D 3D TSV
27563401 8 CZ415, a Highly Selective mTOR Inhibitor Showing in Vivo Efficacy in a Collagen Induced Arthritis Model.EBI ACS Med Chem Lett 7: 768-73 (2016) Cellzome Ltd 2D 3D TSV
27563400 133 Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.EBI ACS Med Chem Lett 7: 762-7 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27563395 19 Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.EBI ACS Med Chem Lett 7: 735-40 (2016) Novartis Institutes for Biomedical Research 2D 3D TSV
27563394 11 Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.EBI ACS Med Chem Lett 7: 730-4 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27563393 6 Inhibitors of BRD4 as Potential Cancer Therapy.EBI ACS Med Chem Lett 7: 728-9 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27563392 9 Targeting the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Protein for the Treatment of Cystic Fibrosis.EBI ACS Med Chem Lett 7: 725-7 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27561983 22 Novel tricyclic poly (ADP-ribose) polymerase-1/2 inhibitors with potent anticancer chemopotentiating activity: Design, synthesis and biological evaluation.EBI Bioorg Med Chem 24: 4731-4740 (2016) China Pharmaceutical University 2D 3D TSV
27561716 95 Development of single and mixed isoform selectivity PI3K? inhibitors by targeting Asn836 of PI3K?.EBI Bioorg Med Chem Lett 26: 4790-4794 (2016) Monash University 2D 3D TSV
27560285 28 Discovery of novel xanthine compounds targeting DPP-IV and GPR119 as anti-diabetic agents.EBI Eur J Med Chem 124: 103-116 (2016) Institute of Materia Medica 2D 3D TSV
27560283 58 Novel multi-target-directed ligands for Alzheimer's disease: Combining cholinesterase inhibitors and 5-HTEBI Eur J Med Chem 124: 63-81 (2016) Jagiellonian University Collegium Medicum 2D 3D TSV
27560282 11 Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR)¿ partial agonists.EBI Eur J Med Chem 124: 49-62 (2016) University of Innsbruck 2D 3D TSV
27560281 32 Substituted 4-morpholine N-arylsulfonamides as¿-secretase inhibitors.EBI Eur J Med Chem 124: 36-48 (2016) Merck Research Laboratories 2D 3D TSV
27560280 138 Synthesis, binding assays, cytotoxic activity and docking studies of benzimidazole and benzothiophene derivatives with selective affinity for the CB2 cannabinoid receptor.EBI Eur J Med Chem 124: 17-35 (2016) Pontificia Universidad Cat£lica de Chile 2D 3D TSV
27559936 21 Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine ?-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.EBI J Med Chem 59: 8593-600 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27559615 76 Synthesis and Biological Evaluation of N-((1-(4-(Sulfonyl)piperazin-1-yl)cycloalkyl)methyl)benzamide Inhibitors of Glycine Transporter-1.EBI J Med Chem 59: 8473-94 (2016) AMRI 2D 3D TSV
27556704 64 Mitragynine/Corynantheidine Pseudoindoxyls As Opioid Analgesics with Mu Agonism and Delta Antagonism, Which Do Not Recruit ?-Arrestin-2.EBI J Med Chem 59: 8381-97 (2016) Memorial Sloan Kettering Cancer Center 2D 3D TSV
27555284 27 The discovery of 2,5-isomers of triazole-pyrrolopyrimidine as selective Janus kinase 2 (JAK2) inhibitors versus JAK1 and JAK3.EBI Bioorg Med Chem 24: 5036-5046 (2016) Gwangju Institute of Science and Technology (GIST) 2D 3D TSV
27554446 12 Identification of a benzo imidazole thiazole derivative as the specific irreversible inhibitor of protein tyrosine phosphatase.EBI Bioorg Med Chem Lett 26: 4795-4798 (2016) Shandong University 2D 3D TSV
27554445 32 Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors.EBI Bioorg Med Chem Lett 26: 4824-4828 (2016) Eli Lilly and Company 2D 3D TSV
27554444 43 Synthesis, biological evaluation and molecular modeling study of some new methoxylated 2-benzylthio-quinazoline-4(3H)-ones as nonclassical antifolates.EBI Bioorg Med Chem Lett 26: 4815-4823 (2016) Mansoura University 2D 3D TSV
27552582 42 Development of Multifunctional Pyrimidinylthiourea Derivatives as Potential Anti-Alzheimer Agents.EBI J Med Chem 59: 8326-44 (2016) East China University of Science and Technology 2D 3D TSV
27552286 22 FABP1: A Novel Hepatic Endocannabinoid and Cannabinoid Binding Protein.BDB Biochemistry 55: 5243-55 (2016) Avanti Polar Lipids 2D 3D TSV
27548746 1 Mansoins C-F, Oligomeric Flavonoid Glucosides Isolated from Mansoa hirsuta Fruits with Potential Anti-inflammatory Activity.EBI J Nat Prod 79: 2279-86 (2016) University of Mississippi 2D 3D TSV
27548392 76 Identification of (R)-(2-Chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyridin-2-yl)-4-methyl-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)methanone (JNJ 54166060), a Small Molecule Antagonist of the P2X7 receptor.EBI J Med Chem 59: 8535-48 (2016) Janssen Research and Development LLC 2D 3D TSV
27547295 15 Non-Substrate Based, Small Molecule Inhibitors of the Human Isoprenylcysteine Carboxyl Methyltransferase.EBI Medchemcomm 7: 1016-1021 (2016) Icahn School of Medicine at Mount Sinai 2D 3D TSV
27546834 56 Pharmacophore Model To Discover OX1 and OX2 Orexin Receptor Ligands.EBI J Med Chem 59: 8263-75 (2016) University of Helsinki 2D 3D TSV
27545443 22 Challenges of docking in large, flexible and promiscuous binding sites.EBI Bioorg Med Chem 24: 4961-4969 (2016) The Barcelona Institute for Research in Biomedicine (IRB Barcelona) 2D 3D TSV
27545040 13 Discovery of N-((1-(4-(3-(3-((6,7-Dimethoxyquinolin-3-yl)oxy)phenyl)ureido)-2-(trifluoromethyl)phenyl)piperidin-4-yl)methyl)propionamide (CHMFL-KIT-8140) as a Highly Potent Type II Inhibitor Capable of Inhibiting the T670I "Gatekeeper" Mutant of cKIT Kinase.EBI J Med Chem 59: 8456-72 (2016) High Magnetic Field Laboratory 2D 3D TSV
27544589 52 Design, synthesis, and evaluation of 4,6-diaminonicotinamide derivatives as novel and potent immunomodulators targeting JAK3.EBI Bioorg Med Chem 24: 4711-4722 (2016) Astellas Pharma Inc. 2D 3D TSV
27544588 48 Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition.EBI Bioorg Med Chem 24: 4660-4674 (2016) University of Memphis 2D 3D TSV
27544401 10 Synthesis and antitumor activity evaluation of 4,6-disubstituted quinazoline derivatives as novel PI3K inhibitors.EBI Bioorg Med Chem Lett 26: 4408-4413 (2016) Xi'an Jiaotong University 2D 3D TSV
27544072 29 Coumarin-thiazole and -oxadiazole derivatives: Synthesis, bioactivity and docking studies for aldose/aldehyde reductase inhibitors.BDB Bioorg Chem 68: 177-186 (2016) COMSATS Institute of Information Technology 2D 3D TSV
27543496 7 Synthesis and biological evaluation of novel flavanone derivatives as potential antipsychotic agents.BDB Chem Biol Drug Des 89: 353-364 (2017) Key Laboratory for Neurodegenerative Diseases of Ministry of Education 2D 3D TSV
27543433 6 Design, synthesis, and anticonvulsant activity of some derivatives of xanthone with aminoalkanol moieties.BDB Chem Biol Drug Des 89: 339-352 (2017) Jagiellonian University Medical College 2D 3D TSV
27543389 11 Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.EBI Bioorg Med Chem 24: 4875-4889 (2016) Stony Brook University 2D 3D TSV
27543388 2 A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CFEBI Bioorg Med Chem 24: 4936-4948 (2016) University of Oxford 2D 3D TSV
27542310 61 Development of indole sulfonamides as cannabinoid receptor negative allosteric modulators.EBI Bioorg Med Chem Lett 26: 4403-4407 (2016) University of Aberdeen 2D 3D TSV
27542308 8 Recent progress on nuclear receptor ROR? modulators.EBI Bioorg Med Chem Lett 26: 4387-4393 (2016) Genentech 2D 3D TSV
27541578 13 Design, Synthesis, and Evaluation of Thiophene[3,2-d]pyrimidine Derivatives as HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors with Significantly Improved Drug Resistance Profiles.EBI J Med Chem 59: 7991-8007 (2016) Shandong University 2D 3D TSV
27541357 58 Design and Synthesis of Janus Kinase 2 (JAK2) and Histone Deacetlyase (HDAC) Bispecific Inhibitors Based on Pacritinib and Evidence of Dual Pathway Inhibition in Hematological Cell Lines.EBI J Med Chem 59: 8233-62 (2016) National University of Singapore 2D 3D TSV
27541271 247 Minimizing CYP2C9 Inhibition of Exposed-Pyridine NAMPT (Nicotinamide Phosphoribosyltransferase) Inhibitors.EBI J Med Chem 59: 8345-68 (2016) Genentech Inc 2D 3D TSV
27541261 6 Systemic optimization and structural evaluation of quinoline derivatives as transthyretin amyloidogenesis inhibitors.EBI Eur J Med Chem 123: 777-787 (2016) Chungnam National University 2D 3D TSV
27541007 45 Discovery of Benzothiazole Scaffold-Based DNA Gyrase B Inhibitors.EBI J Med Chem 59: 8941-8954 (2016) University of Ljubljana 2D 3D TSV
27539124 1 Characterization of MymA protein as a flavin-containing monooxygenase and as a target of isoniazid.BDB Chem Biol Drug Des 89: 152-160 (2017) Miranda House 2D 3D TSV
27539118 2 Allosteric Modulation of Phosphatase Activity May Redefine Therapeutic Value.EBI J Med Chem 59: 7771-2 (2016) University of Pittsburgh 2D 3D TSV
27537923 31 Novel bis-arylalkylamines as myeloperoxidase inhibitors: Design, synthesis, and structure-activity relationship study.EBI Eur J Med Chem 123: 746-762 (2016) Universit£ Libre de Bruxelles 2D 3D TSV
27535613 27 Drug Discovery against Psoriasis: Identification of a New Potent FMS-like Tyrosine Kinase 3 (FLT3) Inhibitor, 1-(4-((1H-Pyrazolo[3,4-d]pyrimidin-4-yl)oxy)-3-fluorophenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea, That Showed Potent Activity in a Psoriatic Animal Model.EBI J Med Chem 59: 8293-305 (2016) Sichuan University/Collaborative Innovation Center of Biotherapy 2D 3D TSV
27531604 55 Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177).EBI J Med Chem 59: 7915-35 (2016) Bristol-Myers Squibb Research and Development 2D 3D TSV
27530289 23 Synthesis and activity of benzimidazole-1,3-dioxide inhibitors of separase.EBI Bioorg Med Chem Lett 26: 4446-4450 (2016) University of Houston 2D 3D TSV
27529700 6 Fulvestrant-3 Boronic Acid (ZB716): An Orally Bioavailable Selective Estrogen Receptor Downregulator (SERD).EBI J Med Chem 59: 8134-40 (2016) Xavier University of Louisiana 2D 3D TSV
27528434 10 Design, synthesis, and protein methyltransferase activity of a unique set of constrained amine containing compounds.EBI Bioorg Med Chem Lett 26: 4436-4440 (2016) The Center for Combinatorial Chemistry and Drug Discovery of Jilin University 2D 3D TSV
27528433 2 Piperazic acid derivatives inhibit Gli1 in Hedgehog signaling pathway.EBI Bioorg Med Chem Lett 26: 4423-4426 (2016) Indian Association for the Cultivation of Science 2D 3D TSV
27528113 117 Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).EBI J Med Chem 59: 7801-17 (2016) AstraZeneca 2D 3D TSV
27527804 109 Discovery of Clinical Candidate CEP-37440, a Selective Inhibitor of Focal Adhesion Kinase (FAK) and Anaplastic Lymphoma Kinase (ALK).EBI J Med Chem 59: 7478-96 (2016) Teva Branded Pharmaceutical Products R & D, Inc. 2D 3D TSV
27527415 3 2-(4-Fluorophenyl)-quinazolin-4(3H)-one as a novel tyrosinase inhibitor: Synthesis, inhibitory activity, and mechanism.EBI Bioorg Med Chem 24: 4620-4625 (2016) Jiangxi Normal University 2D 3D TSV
27527413 25 Structure-activity relationship of Garcinia xanthones analogues: Potent Hsp90 inhibitors with cytotoxicity and antiangiogenesis activity.EBI Bioorg Med Chem 24: 4626-4635 (2016) China Pharmaceutical University 2D 3D TSV
27526615 13 Thrombospondin-1 Mimetic Agonist Peptides Induce Selective Death in Tumor Cells: Design, Synthesis, and Structure-Activity Relationship Studies.EBI J Med Chem 59: 8412-21 (2016) Sorbonne University 2D 3D TSV
27526040 21 Design and synthesis of new potent PTP1B inhibitors with the skeleton of 2-substituted imino-3-substituted-5-heteroarylidene-1,3-thiazolidine-4-one: Part I.EBI Eur J Med Chem 122: 756-769 (2016) Xi'an Jiaotong University 2D 3D TSV
27526030 3 Cellularly active N-hydroxyurea FEN1 inhibitors block substrate entry to the active site.BDB Nat Chem Biol 12: 815-21 (2016) University of Sheffield 2D 3D TSV
27524377 75 1,2-Benzisoselenazol-3(2H)-one Derivatives As a New Class of Bacterial Urease Inhibitors.EBI J Med Chem 59: 8125-33 (2016) Wroc?aw University of Technology 2D 3D TSV
27524313 33 Discovery of oxa-sultams as RORc inverse agonists showing reduced lipophilicity, improved selectivity and favorable ADME properties.EBI Bioorg Med Chem Lett 26: 4455-4461 (2016) Genentech 2D 3D TSV
27524312 27 Design, synthesis and biological evaluation of c-Met kinase inhibitors bearing 2-oxo-1,2-dihydroquinoline scaffold.EBI Bioorg Med Chem Lett 26: 4483-4486 (2016) Fudan University 2D 3D TSV
27524311 34 Synthesis and in vitro evaluation of water-soluble 1,4-diphenethylpiperazine analogs as novel inhibitors of the vesicular monoamine transporter-2.EBI Bioorg Med Chem Lett 26: 4441-4445 (2016) University of Kentucky 2D 3D TSV
27524310 38 Synthesis and biological evaluation of novel tricyclic oxazine and oxazepine fused quinazolines. Part 2: Gefitinib analogs.EBI Bioorg Med Chem Lett 26: 4842-4845 (2016) Jiangsu Aosaikang Pharmaceutical Co. Ltd 2D 3D TSV
27524309 62 Synthesis and biological evaluation of novel (E)-N'-(2,3-dihydro-1H-inden-1-ylidene) benzohydrazides as potent LSD1 inhibitors.EBI Bioorg Med Chem Lett 26: 4552-4557 (2016) Sichuan University 2D 3D TSV
27524297 212 A Fungal-Selective Cytochrome bc1 Inhibitor Impairs Virulence and Prevents the Evolution of Drug Resistance.BDB Cell Chem Biol 23: 978-991 (2016) Massachusetts Institute of Technology 2D 3D TSV
27522579 2 Inhibitors for the bacterial ectonucleotidase Lp1NTPDase from Legionella pneumophila.EBI Bioorg Med Chem 24: 4363-4371 (2016) University of Bonn 2D 3D TSV
27522507 14 Synthetic, enzyme kinetic, and protein crystallographic studies of C-ß-d-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase.EBI Eur J Med Chem 123: 737-745 (2016) University of Thessaly 2D 3D TSV
27521587 20 Quinolino[3,4-b]quinoxalines and pyridazino[4,3-c]quinoline derivatives: Synthesis, inhibition of topoisomerase IIa, G-quadruplex binding and cytotoxic properties.EBI Eur J Med Chem 123: 704-717 (2016) Universit£ degli Studi di Bari"Aldo Moro" 2D 3D TSV
27520942 57 Synthesis of potent and broad genotypically active NS5B HCV non-nucleoside inhibitors binding to the thumb domain allosteric site 2 of the viral polymerase.EBI Bioorg Med Chem Lett 26: 4536-4541 (2016) Idenix SARL, an MSD Company 2D 3D TSV
27519464 18 Coumarin derivatives as potential inhibitors of acetylcholinesterase: Synthesis, molecular docking and biological studies.EBI Bioorg Med Chem 24: 4587-4599 (2016) Panjab University 2D 3D TSV
27519462 1 Discovery and antiparasitic activity of AZ960 as a Trypanosoma brucei ERK8 inhibitor.EBI Bioorg Med Chem 24: 4647-4651 (2016) Virginia Tech 2D 3D TSV
27517811 12 Synthesis and T-type calcium channel-blocking effects of aryl(1,5-disubstituted-pyrazol-3-yl)methyl sulfonamides for neuropathic pain treatment.EBI Eur J Med Chem 123: 665-672 (2016) Korea Institutes of Science and Technology (KIST) 2D 3D TSV
27517809 3 Structure-guided discovery of thiazolidine-2,4-dione derivatives as a novel class of Leishmania major pteridine reductase 1 inhibitors.EBI Eur J Med Chem 123: 639-648 (2016) Universidade Estadual de Feira de Santana 2D 3D TSV
27517808 8 Inhibitor screening and enzymatic activity determination for autophagy target Atg4B using a gel electrophoresis-based assay.EBI Eur J Med Chem 123: 631-638 (2016) University of Antwerp 2D 3D TSV
27517806 2 Modulatory effects of silibinin in various cell signaling pathways against liver disorders and cancer - A comprehensive review.EBI Eur J Med Chem 123: 577-595 (2016) Tasly Pharmaceutical Group Co., Ltd. 2D 3D TSV
27517803 29 Optimization and biological evaluation of aminopyrimidine-based I¿B kinaseß inhibitors with potent anti-inflammatory effects.EBI Eur J Med Chem 123: 544-556 (2016) Korea Advanced Institute of Science and Technology (KAIST) 2D 3D TSV
27515719 8 Discovery of N-(benzyloxy)-1,3-diphenyl-1H-pyrazole-4-carboxamide derivatives as potential antiproliferative agents by inhibiting MEK.EBI Bioorg Med Chem 24: 4652-4659 (2016) Anhui Agricultural University 2D 3D TSV
27515320 3 Design and synthesis of cis-restricted benzimidazole and benzothiazole mimics of combretastatin A-4 as antimitotic agents with apoptosis inducing ability.EBI Bioorg Med Chem Lett 26: 4527-4535 (2016) CSIR-Indian Institute of Chemical Technology 2D 3D TSV
27513008 16 Human Toll-like Receptor (TLR) 8-Specific Agonistic Activity in Substituted Pyrimidine-2,4-diamines.EBI J Med Chem 59: 8082-93 (2016) University of Minnesota 2D 3D TSV
27512831 41 Design and Synthesis of Pyridone-Containing 3,4-Dihydroisoquinoline-1(2H)-ones as a Novel Class of Enhancer of Zeste Homolog 2 (EZH2) Inhibitors.EBI J Med Chem 59: 8306-25 (2016) Pfizer Inc 2D 3D TSV
27509358 3 a-Glucosidase anda-Amylase Inhibitors from Arcytophyllum thymifolium.EBI J Nat Prod 79: 2104-12 (2016) Universit£ degli Studi della Basilicata 2D 3D TSV
27509198 11 Pyridyl-alanine as a Hydrophilic, Aromatic Element in Peptide Structural Optimization.EBI J Med Chem 59: 8061-7 (2016) Indiana University 2D 3D TSV
27509004 44 1,2,3-Triazoles as Amide Bioisosteres: Discovery of a New Class of Potent HIV-1 Vif Antagonists.EBI J Med Chem 59: 7677-82 (2016) Sanford Burnham Prebys Medical Discovery Institute 2D 3D TSV
27508895 141 Highly Selective Dopamine D3 Receptor (D3R) Antagonists and Partial Agonists Based on Eticlopride and the D3R Crystal Structure: New Leads for Opioid Dependence Treatment.EBI J Med Chem 59: 7634-50 (2016) National Institute on Drug Abuse-Intramural Research Program 2D 3D TSV
27507110 22 Discovery of a new type of scaffold for the creation of novel tyrosinase inhibitors.EBI Bioorg Med Chem 24: 4509-4515 (2016) Hinoki Shinyaku Co., Ltd 2D 3D TSV
27506559 72 Discovery of ravidasvir (PPI-668) as a potent pan-genotypic HCV NS5A inhibitor.EBI Bioorg Med Chem Lett 26: 4508-4512 (2016) Presidio Pharmaceuticals, Inc. 2D 3D TSV
27504669 39 Hernandezine, a Bisbenzylisoquinoline Alkaloid with Selective Inhibitory Activity against Multidrug-Resistance-Linked ATP-Binding Cassette Drug Transporter ABCB1.EBI J Nat Prod 79: 2135-42 (2016) Chang Gung Memorial Hospital 2D 3D TSV
27503683 12 Non-canonical modulators of nuclear receptors.EBI Bioorg Med Chem Lett 26: 4157-64 (2016) Vitae Pharmaceuticals, Inc. 2D 3D TSV
27503678 32 Ligand-based virtual screen for the discovery of novel M5 inhibitor chemotypes.EBI Bioorg Med Chem Lett 26: 4487-4491 (2016) Vanderbilt University 2D 3D TSV
27503677 3 Synthesis and trypanocidal activity of novel benzimidazole derivatives.EBI Bioorg Med Chem Lett 26: 4377-81 (2016) Universidad Nacional Aut£noma de M£xico 2D 3D TSV
27502700 36 Optimization of Platelet-Derived Growth Factor Receptor (PDGFR) Inhibitors for Duration of Action, as an Inhaled Therapy for Lung Remodeling in Pulmonary Arterial Hypertension.EBI J Med Chem 59: 7901-14 (2016) Novartis Institutes of Biomedical Research (NIBR) 2D 3D TSV
27502541 49 Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors.EBI J Med Chem 59: 7544-60 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27501911 3 Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach.EBI Bioorg Med Chem 24: 4424-4433 (2016) Shandong University 2D 3D TSV
27500412 22 Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).EBI J Med Chem 59: 8094-102 (2016) Takeda Cambridge 2D 3D TSV
27500311 41 A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model.EBI J Med Chem 59: 8141-7 (2016) Institute of Science Education and Research-Kolkata (IISER) Kolkata 2D 3D TSV
27499455 1 Discovery and structure-activity relationships of a novel isothiazolone class of bacterial type II topoisomerase inhibitors.EBI Bioorg Med Chem Lett 26: 4179-83 (2016) Redx Pharma 2D 3D TSV
27499454 22 Design and evaluation of 1,7-naphthyridones as novel KDM5 inhibitors.EBI Bioorg Med Chem Lett 26: 4492-4496 (2016) Genentech Inc. 2D 3D TSV
27499369 17 Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).EBI Bioorg Med Chem 24: 4536-4543 (2016) University of Illinois at Chicago 2D 3D TSV
27498895 6 Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.EBI J Nat Prod 79: 1962-70 (2016) University of British Columbia 2D 3D TSV
27496213 98 Charting the chemical space around the (iso)indoline scaffold, a comprehensive approach towards multitarget directed ligands.EBI Bioorg Med Chem Lett 26: 4211-5 (2016) Gedeon Richter Plc 2D 3D TSV
27496211 67 Oxazolidinone-based allosteric modulators of mGluR5: Defining molecular switches to create a pharmacological tool box.EBI Bioorg Med Chem Lett 26: 4165-9 (2016) Bristol-Myers Squibb Research & Development 2D 3D TSV
27496071 4 Design and synthesis of new 2-anilinoquinolines bearing N-methylpicolinamide moiety as potential antiproliferative agents.BDB Chem Biol Drug Des 89: 98-113 (2017) Korea Institute of Science and Technology 2D 3D TSV
27492195 14 Cholinesterase inhibitory activity of isoquinoline alkaloids from three Cryptocarya species (Lauraceae).EBI Bioorg Med Chem 24: 4464-4469 (2016) University of Malaya 2D 3D TSV
27492194 30 3-Arylpropionylhydroxamic acid derivatives as Helicobacter pylori urease inhibitors: Synthesis, molecular docking and biological evaluation.EBI Bioorg Med Chem 24: 4519-4527 (2016) Jishou University 2D 3D TSV
27491711 422 Optimization of microtubule affinity regulating kinase (MARK) inhibitors with improved physical properties.EBI Bioorg Med Chem Lett 26: 4362-6 (2016) Merck and Co. 2D 3D TSV
27491710 12 Vialinin A and thelephantin G, potent inhibitors of tumor necrosis factor-? production, inhibit sentrin/SUMO-specific protease 1 enzymatic activity.EBI Bioorg Med Chem Lett 26: 4237-40 (2016) Tokyo University of Agriculture 2D 3D TSV
27491709 80 Synthesis and biological evaluation of novel imidazol-1-ylacetic acid derivatives as non-brain penetrant bombesin receptor subtype-3 (BRS-3) agonists.EBI Bioorg Med Chem Lett 26: 4205-10 (2016) Daiichi Sankyo Co., Ltd 2D 3D TSV
27491708 31 Discovery of novel potent imidazo[1,2-b]pyridazine PDE10a inhibitors.EBI Bioorg Med Chem Lett 26: 4216-22 (2016) Janssen Research & Development 2D 3D TSV
27491023 286 Tyrosine Kinase Inhibitors. 20. Optimization of Substituted Quinazoline and Pyrido[3,4-d]pyrimidine Derivatives as Orally Active, Irreversible Inhibitors of the Epidermal Growth Factor Receptor Family.EBI J Med Chem 59: 8103-24 (2016) University of Auckland 2D 3D TSV
27490956 59 Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.EBI J Med Chem 59: 9337-9349 (2016) Merck KGaA 2D 3D TSV
27490827 24 Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.EBI J Med Chem 59: 8068-81 (2016) Pfizer Inc 2D 3D TSV
27490023 25 Design, synthesis and structure-activity relationships of novel 4-phenoxyquinoline derivatives containing 1,2,4-triazolone moiety as c-Met kinase inhibitors.EBI Eur J Med Chem 123: 431-446 (2016) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
27490022 29 Design, synthesis and biological evaluation of novel cholesteryl ester transfer protein inhibitors bearing a cycloalkene scaffold.EBI Eur J Med Chem 123: 419-430 (2016) Shenyang Pharmaceutical University 2D 3D TSV
27487569 20 Design and synthesis of 1,2,3-triazole-containing N-acyl zanamivir analogs as potent neuraminidase inhibitors.EBI Eur J Med Chem 123: 397-406 (2016) National Tsing Hua University 2D 3D TSV
27487565 169 Synthesis and pharmacological characterization of novel N-(trans-4-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexyl)amides as potential multireceptor atypical antipsychotics.EBI Eur J Med Chem 123: 332-353 (2016) Shanghai Jiao Tong University 2D 3D TSV
27486833 37 Discovery of (R)-2-(6-Methoxynaphthalen-2-yl)butanoic Acid as a Potent and Selective Aldo-keto Reductase 1C3 Inhibitor.EBI J Med Chem 59: 7431-44 (2016) University of Pennsylvania 2D 3D TSV
27485604 5 Blinded predictions of binding modes and energies of HSP90-? ligands for the 2015 D3R grand challenge.EBI Bioorg Med Chem 24: 4890-4899 (2016) University of Edinburgh 2D 3D TSV
27485602 183 Similarities and differences in affinity and binding modes of tricyclic pyrimido- and pyrazinoxanthines at human and rat adenosine receptors.EBI Bioorg Med Chem 24: 4347-4362 (2016) Jagiellonian University Medical College 2D 3D TSV
27485387 156 Cloning, expression, purification and sulfonamide inhibition profile of the complete domain of the ?-carbonic anhydrase from Plasmodium falciparum.EBI Bioorg Med Chem Lett 26: 4184-90 (2016) CNR 2D 3D TSV
27485386 27 New small molecule inhibitors of histone methyl transferase DOT1L with a nitrile as a non-traditional replacement for heavy halogen atoms.EBI Bioorg Med Chem Lett 26: 4518-4522 (2016) University College London 2D 3D TSV
27484515 61 Synthesis and structure-activity relationship study of tacrine-based pyrano[2,3-c]pyrazoles targeting AChE/BuChE and 15-LOX.EBI Eur J Med Chem 123: 298-308 (2016) Tehran University of Medical Sciences 2D 3D TSV
27484514 107 Rational modification of donepezil as multifunctional acetylcholinesterase inhibitors for the treatment of Alzheimer's disease.EBI Eur J Med Chem 123: 282-297 (2016) China Pharmaceutical University 2D 3D TSV
27484513 1 The therapeutic journey of pyridazinone.EBI Eur J Med Chem 123: 256-281 (2016) Jamia Hamdard 2D 3D TSV
27484508 58 Identification of new potent phthalazine derivatives with VEGFR-2 and EGFR kinase inhibitory activity.EBI Eur J Med Chem 123: 191-201 (2016) Cairo University 2D 3D TSV
27482723 73 Peripherally Selective Cannabinoid 1 Receptor (CB1R) Agonists for the Treatment of Neuropathic Pain.EBI J Med Chem 59: 7525-43 (2016) Research Triangle Institute 2D 3D TSV
27482618 64 Development of a Series of (1-Benzyl-3-(6-methoxypyrimidin-3-yl)-5-(trifluoromethoxy)-1H-indol-2-yl)methanols as Selective Protease Activated Receptor 4 (PAR4) Antagonists with in Vivo Utility and Activity Against ?-Thrombin.EBI J Med Chem 59: 7690-5 (2016) Northwest Agriculture & Forestry University 2D 3D TSV
27480030 26 Solution-phase microwave assisted parallel synthesis, biological evaluation and in silico docking studies of N,N'-disubstituted thioureas derived from 3-chlorobenzoic acid.EBI Bioorg Med Chem 24: 4452-4463 (2016) Quaid-i-Azam University 2D 3D TSV
27480029 6 Exploring new scaffolds for angiotensin II receptor antagonism.EBI Bioorg Med Chem 24: 4444-4451 (2016) National Hellenic Research Foundation 2D 3D TSV
27480027 8 Characterization of the action of tyrosinase on resorcinols.EBI Bioorg Med Chem 24: 4434-4443 (2016) University of Murcia 2D 3D TSV
27479743 12 Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.BDB Nat Chem Biol 12: 779-86 (2016) Genentech 2D 3D TSV
27479541 24 Design, synthesis and biological evaluation of coumarin derivatives as novel acetylcholinesterase inhibitors that attenuate H2O2-induced apoptosis in SH-SY5Y cells.BDB Bioorg Chem 68: 112-123 (2016) Shenyang Pharmaceutical University 2D 3D TSV
27479483 61 6-Aryl substituted 4-(4-cyanomethyl) phenylamino quinazolines as a new class of isoform-selective PI3K-alpha inhibitors.EBI Eur J Med Chem 122: 731-743 (2016) CSIR-Indian Institute of Integrative Medicine 2D 3D TSV
27477687 21 Design of a novel thiophene inhibitor of 15-lipoxygenase-1 with both anti-inflammatory and neuroprotective properties.EBI Eur J Med Chem 122: 786-801 (2016) University of Groningen 2D 3D TSV
27476424 56 Identification of potent, selective KDM5 inhibitors.EBI Bioorg Med Chem Lett 26: 4350-4 (2016) Constellation Pharmaceuticals, Inc. 2D 3D TSV
27476421 102 Discovery and SAR of pyrrolo[2,1-f][1,2,4]triazin-4-amines as potent and selective PI3K? inhibitors.EBI Bioorg Med Chem Lett 26: 4256-60 (2016) Bristol-Myers Squibb Company 2D 3D TSV
27476420 116 Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.EBI Bioorg Med Chem Lett 26: 4250-5 (2016) Merck Research Laboratories 2D 3D TSV
27476419 70 C15-methoxyphenylated 18-deoxy-herbimycin A analogues, their in vitro anticancer activity and heat shock protein 90 binding affinity.EBI Bioorg Med Chem Lett 26: 4287-91 (2016) Peking Union Medical College & Chinese Academy of Medical Sciences 2D 3D TSV
27476144 94 Trypsin inhibitors for the treatment of pancreatitis.EBI Bioorg Med Chem Lett 26: 4340-4 (2016) Novartis Pharma AG 2D 3D TSV
27476142 104 Discovery and SAR of a novel series of potent, CNS penetrant M4 PAMs based on a non-enolizable ketone core: Challenges in disposition.EBI Bioorg Med Chem Lett 26: 4282-6 (2016) Vanderbilt University School of Medicine 2D 3D TSV
27476141 20 Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E.EBI Bioorg Med Chem Lett 26: 4296-300 (2016) Takeda Pharmaceutical Company Limited 2D 3D TSV
27476140 4 Colorectal anticancer activities of polymethoxylated 3-naphthyl-5-phenylpyrazoline-carbothioamides.EBI Bioorg Med Chem Lett 26: 4301-9 (2016) Konkuk University 2D 3D TSV
27475537 2 Bacterial versus human sphingosine-1-phosphate lyase (S1PL) in the design of potential S1PL inhibitors.EBI Bioorg Med Chem 24: 4381-4389 (2016) Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) 2D 3D TSV
27475533 6 Design, synthesis, molecular docking and biological evaluation of thiophen-2-iminothiazolidine derivatives for use against Trypanosoma cruzi.EBI Bioorg Med Chem 24: 4228-4240 (2016) Federal University of Alagoas 2D 3D TSV
27475109 38 5-HT7 receptor modulators: Amino groups attached to biphenyl scaffold determine functional activity.EBI Eur J Med Chem 123: 180-190 (2016) Yonsei University 2D 3D TSV
27475108 34 Establishment of a human indoleamine 2, 3-dioxygenase 2 (hIDO2) bioassay system and discovery of tryptanthrin derivatives as potent hIDO2 inhibitors.EBI Eur J Med Chem 123: 171-179 (2016) Fudan University 2D 3D TSV
27474931 10 Selenoureido-iminosugars: A new family of multitarget drugs.EBI Eur J Med Chem 123: 155-160 (2016) University of Copenhagen 2D 3D TSV
27474927 76 Synthesis, biological evaluation and molecular modeling studies of imidazo[1,2-a]pyridines derivatives as protein kinase inhibitors.EBI Eur J Med Chem 123: 105-114 (2016) Paris-Sud University 2D 3D TSV
27474925 40 Design, synthesis and biological evaluation of novel 4-arylaminopyrimidine derivatives possessing a hydrazone moiety as dual inhibitors of L1196M ALK and ROS1.EBI Eur J Med Chem 123: 80-89 (2016) Shenyang Pharmaceutical University 2D 3D TSV
27474922 16 Substituted conformationally restricted guanidine derivatives: Probing the ?2-adrenoceptors' binding pocket.EBI Eur J Med Chem 123: 48-57 (2016) Trinity College 2D 3D TSV
27474919 10 Bioevaluation of sixteen ADMDP stereoisomers toward alpha-galactosidase A: Development of a new pharmacological chaperone for the treatment of Fabry disease and potential enhancement of enzyme replacement therapy efficiency.EBI Eur J Med Chem 123: 14-20 (2016) National Cheng Kung University 2D 3D TSV
27474918 12 Novel pyrazolo[3,4-d]pyrimidines as dual Src-Abl inhibitors active against mutant form of Abl and the leukemia K-562 cell line.EBI Eur J Med Chem 123: 1-13 (2016) Cairo University 2D 3D TSV
27474804 19 Synthesis of novel bisindolylmethanes: New carbonic anhydrase II inhibitors, docking, and 3D pharmacophore studies.BDB Bioorg Chem 68: 90-104 (2016) Universiti Teknologi MARA (UiTM) 2D 3D TSV
27474803 20 In silico binding analysis and SAR elucidations of newly designed benzopyrazine analogs as potent inhibitors of thymidine phosphorylase.BDB Bioorg Chem 68: 80-89 (2016) Universiti Teknologi MARA (UiTM) 2D 3D TSV
27469982 6 Bortezomib inhibits bacterial and fungalß-carbonic anhydrases.EBI Bioorg Med Chem 24: 4406-4409 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27469130 20 1,2,3-Triazoles as inhibitors of indoleamine 2,3-dioxygenase 2 (IDO2).EBI Bioorg Med Chem Lett 26: 4330-3 (2016) SIB Swiss Institute for Bioinformatics 2D 3D TSV
27468126 108 Structure-Activity Relationship Studies for Enhancer of Zeste Homologue 2 (EZH2) and Enhancer of Zeste Homologue 1 (EZH1) Inhibitors.EBI J Med Chem 59: 7617-33 (2016) Icahn School of Medicine at Mount Sinai 2D 3D TSV
27464307 53 Development of a Single-Chain Peptide Agonist of the Relaxin-3 Receptor Using Hydrocarbon Stapling.EBI J Med Chem 59: 7445-56 (2016) Kobe Gakuin University 2D 3D TSV
27463695 34 Development of Blood-Brain Barrier Permeable Nitrocatechol-Based Catechol O-Methyltransferase Inhibitors with Reduced Potential for Hepatotoxicity.EBI J Med Chem 59: 7584-97 (2016) University of Porto 2D 3D TSV
27460699 76 Synthesis and evaluation of multi-target-directed ligands for the treatment of Alzheimer's disease based on the fusion of donepezil and melatonin.EBI Bioorg Med Chem 24: 4324-4338 (2016) China Pharmaceutical University 2D 3D TSV
27460668 18 The discovery of novel and selective fatty acid binding protein 4 inhibitors by virtual screening and biological evaluation.EBI Bioorg Med Chem 24: 4310-4317 (2016) Chinese Academy of Sciences 2D 3D TSV
27460209 152 Design, synthesis and optimization of novel Alk5 (activin-like kinase 5) inhibitors.EBI Bioorg Med Chem Lett 26: 4334-9 (2016) Takeda California 2D 3D TSV
27460171 44 Synthesis, biological evaluation and molecular modeling studies of psammaplin A and its analogs as potent histone deacetylases inhibitors and cytotoxic agents.EBI Bioorg Med Chem Lett 26: 4372-6 (2016) Shenyang Pharmaceutical University 2D 3D TSV
27458733 48 Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor ? and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.EBI J Med Chem 59: 7856-76 (2016) Duquesne University 2D 3D TSV
27458651 5 Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors.EBI J Med Chem 59: 7651-66 (2016) Roche Innovation Center Shanghai 2D 3D TSV
27455395 66 Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex.EBI J Med Chem 59: 7125-37 (2016) Bristol-Myers Squibb R & D 2D 3D TSV
27454933 17 Histone deacetylase 6 structure and molecular basis of catalysis and inhibitionBDB Nat Chem Biol 12: 741-747 (2016) University of Pennsylvania 2D 3D TSV
27454931 24 Structural insights into HDAC6 tubulin deacetylation and its selective inhibition.BDB Nat Chem Biol 12: 748-54 (2016) Friedrich Miescher Institute for Biomedical Research 2D 3D TSV
27454619 24 The synthesis of novel pyrazole-3,4-dicarboxamides bearing 5-amino-1,3,4-thiadiazole-2-sulfonamide moiety with effective inhibitory activity against the isoforms of human cytosolic carbonic anhydrase I and II.BDB Bioorg Chem 68: 64-71 (2016) Dumlupinar University 2D 3D TSV
27454618 19 Synthesis, ß-glucuronidase inhibition and molecular docking studies of hybrid bisindole-thiosemicarbazides analogs.BDB Bioorg Chem 68: 56-63 (2016) Universiti Teknologi MARA 2D 3D TSV
27454617 19 Synthesis of pyrimidin-4-one-1,2,3-triazole conjugates as glycogen synthase kinase-3ß inhibitors with anti-depressant activity.BDB Bioorg Chem 68: 41-55 (2016) Jamia Hamdard (Hamdard University) 2D 3D TSV
27452283 241 Robust design of some selective matrix metalloproteinase-2 inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification: Syntheses and biological assays.EBI Bioorg Med Chem 24: 4291-4309 (2016) Jadavpur University 2D 3D TSV
27450788 3 Syringaresinol induces mitochondrial biogenesis through activation of PPARß pathway in skeletal muscle cells.EBI Bioorg Med Chem Lett 26: 3978-83 (2016) Korea University 2D 3D TSV
27450787 2 Binding characterization, synthesis and biological evaluation of RXRa antagonists targeting the coactivator binding site.EBI Bioorg Med Chem Lett 26: 3846-9 (2016) Xiamen University 2D 3D TSV
27450574 3 Structure-based virtual screening toward the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1.BDB Chem Biol Drug Des 88: 915-925 (2016) Universidade de Lisboa 2D 3D TSV
27450532 18 Synthesis and in vitro reactivation study of isonicotinamide derivatives of 2-(hydroxyimino)-N-(pyridin-3-yl)acetamide as reactivators of Sarin and VX inhibited human acetylcholinesterase (hAChE).EBI Bioorg Med Chem 24: 4171-4176 (2016) Defence Research & Development Establishment 2D 3D TSV
27448924 53 Structure-based optimization leads to the discovery of NSC765844, a highly potent, less toxic and orally efficacious dual PI3K/mTOR inhibitor.EBI Eur J Med Chem 122: 684-701 (2016) Second Military Medical University 2D 3D TSV
27448919 69 Discovery of novel Tetrahydrobenzo[b]thiophene and pyrrole based scaffolds as potent and selective CB2 receptor ligands: The structural elements controlling binding affinity, selectivity and functionality.EBI Eur J Med Chem 122: 619-634 (2016) German University in Cairo 2D 3D TSV
27448917 33 Synthesis and structure-activity relationships of novel arylpiperazines as potent antagonists ofa1-adrenoceptor.EBI Eur J Med Chem 122: 601-610 (2016) University of Bras£lia 2D 3D TSV
27448914 30 Ameliorative effects of amide derivatives of 1,3,4-thiadiazoles on scopolamine induced cognitive dysfunction.EBI Eur J Med Chem 122: 557-573 (2016) University Institute of Pharmaceutical Sciences 2D 3D TSV
27448913 10 New palbociclib analogues modified at the terminal piperazine ring and their anticancer activities.EBI Eur J Med Chem 122: 546-556 (2016) China Pharmaceutical University 2D 3D TSV
27448775 102 Discovery and optimization of a series of imidazo[4,5-b]pyrazine derivatives as highly potent and exquisitely selective inhibitors of the mesenchymal-epithelial transition factor (c-Met) protein kinase.EBI Bioorg Med Chem 24: 4281-4290 (2016) Shanghai Pharmaceuticals Holding Co., Ltd 2D 3D TSV
27448773 16 Steric structure-activity relationship of cyproheptadine derivatives as inhibitors of histone methyltransferase Set7/9.EBI Bioorg Med Chem 24: 4318-4323 (2016) Tokyo Medical and Dental University (TMDU) 2D 3D TSV
27448772 24 Discovery of a potent and highly selective transforming growth factorß receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD).EBI Bioorg Med Chem 24: 4206-4217 (2016) Chugai Pharmaceutical Co. Ltd 2D 3D TSV
27446528 2 Fatty Acid Transport Proteins: Targeting FATP2 as a Gatekeeper Involved in the Transport of Exogenous Fatty Acids.EBI Medchemcomm 7: 612-622 (2016) University of Nebraska 2D 3D TSV
27445170 15 Ligand binding cooperativity: Bioisosteric replacement of CO with SO2 among thrombin inhibitors.EBI Bioorg Med Chem Lett 26: 3850-4 (2016) The State University of New York at Buffalo 2D 3D TSV
27445168 140 Cholinesterase inhibitory activity of chlorophenoxy derivatives-Histamine H3 receptor ligands.EBI Bioorg Med Chem Lett 26: 4140-5 (2016) Jagiellonian University Medical College 2D 3D TSV
27441832 43 Synthesis and in vitro acetylcholinesterase and butyrylcholinesterase inhibitory potential of hydrazide based Schiff bases.BDB Bioorg Chem 68: 30-40 (2016) Hazara University 2D 3D TSV
27441737 5 Myrsinane, Premyrsinane, and Cyclomyrsinane Diterpenes from Euphorbia falcata as Potassium Ion Channel Inhibitors with Selective G Protein-Activated Inwardly Rectifying Ion Channel (GIRK) Blocking Effects.EBI J Nat Prod 79: 1990-2004 (2016) Rytmion Ltd. 2D 3D TSV
27441383 117 Application of a Parallel Synthetic Strategy in the Discovery of Biaryl Acyl Sulfonamides as Efficient and Selective NaV1.7 Inhibitors.EBI J Med Chem 59: 7818-39 (2016) Amgen Inc 2D 3D TSV
27439469 8 Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.BDB Biochemistry 55: 4574-82 (2016) Duquesne University 2D 3D TSV
27439119 16 Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor AgonistsBDB ACS Chem Biol 11: 2763-2772 (2016) Uppsala University 2D 3D TSV
27438186 172 Structure-Based Design of ?5c Selective Inhibitors of Human Constitutive Proteasomes.EBI J Med Chem 59: 7177-87 (2016) Leiden Institute of Chemistry 2D 3D TSV
27438064 29 Comparative Analysis of Binding Kinetics and Thermodynamics of Dipeptidyl Peptidase-4 Inhibitors and Their Relationship to Structure.EBI J Med Chem 59: 7466-77 (2016) Boehringer Ingelheim Pharma GmbH & Co. KG 2D 3D TSV
27437083 94 Novel Series of Potent Glucokinase Activators Leading to the Discovery of AM-2394.EBI ACS Med Chem Lett 7: 714-8 (2016) Amgen Inc. 2D 3D TSV
27437082 12 Identification of Novel Steroidal Androgen Receptor Degrading Agents Inspired by Galeterone 3?-Imidazole Carbamate.EBI ACS Med Chem Lett 7: 708-13 (2016) University of Maryland 2D 3D TSV
27437081 21 Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.EBI ACS Med Chem Lett 7: 702-7 (2016) Merck Research Laboratories 2D 3D TSV
27437080 96 Discovery of MK-7145, an Oral Small Molecule ROMK Inhibitor for the Treatment of Hypertension and Heart Failure.EBI ACS Med Chem Lett 7: 697-701 (2016) Merck Research Laboratories 2D 3D TSV
27437079 30 Charged Nonclassical Antifolates with Activity Against Gram-Positive and Gram-Negative Pathogens.EBI ACS Med Chem Lett 7: 692-6 (2016) University of Connecticut 2D 3D TSV
27437077 14 Screening Identifies Thimerosal as a Selective Inhibitor of Endoplasmic Reticulum Aminopeptidase 1.EBI ACS Med Chem Lett 7: 681-5 (2016) National Center for Scientific Research Demokritos 2D 3D TSV
27437076 54 Discovery of Pyridinyl Acetamide Derivatives as Potent, Selective, and Orally Bioavailable Porcupine Inhibitors.EBI ACS Med Chem Lett 7: 676-80 (2016) Genomics Institute of the Novartis Research Foundation 2D 3D TSV
27437075 56 Discovery of Pyrazolo[1,5-a]pyrimidine TTK Inhibitors: CFI-402257 is a Potent, Selective, Bioavailable Anticancer Agent.EBI ACS Med Chem Lett 7: 671-5 (2016) EntreMed Inc. 2D 3D TSV
27437074 100 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties.EBI ACS Med Chem Lett 7: 666-70 (2016) Amgen Inc. 2D 3D TSV
27437072 6 Therapeutic Potential for Modulation of Nrf2-Keap-1 Signaling Pathway as Treatment for Diabetes and Other Disorders.EBI ACS Med Chem Lett 7: 660-1 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27437071 8 N-(2-Alkyleneimino-3-phenylpropyl)acetamide Compounds and Their Use against Pain and Pruritus via Inhibition of TRPA1 Channels.EBI ACS Med Chem Lett 7: 658-9 (2016) Temple University 2D 3D TSV
27436807 3 Binding mode prediction of aplysiatoxin, a potent agonist of protein kinase C, through molecular simulation and structure-activity study on simplified analogs of the receptor-recognition domain.EBI Bioorg Med Chem 24: 4218-4227 (2016) Ehime University 2D 3D TSV
27434274 56 Structure-Activity Relationship and Signaling of New Chimeric CXCR4 Agonists.EBI J Med Chem 59: 7512-24 (2016) Universit£ de Sherbrooke 2D 3D TSV
27434226 140 Evaluation of multifunctional synthetic tetralone derivatives for treatment of Alzheimer's disease.BDB Chem Biol Drug Des 88: 889-898 (2016) Wuhan University of Technology 2D 3D TSV
27434175 54 Substrate-Guided Design of Selective FXIIa Inhibitors Based on the Plant-Derived Momordica cochinchinensis Trypsin Inhibitor-II (MCoTI-II) Scaffold.EBI J Med Chem 59: 7287-92 (2016) The University of Queensland 2D 3D TSV
27433829 35 Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-CeEBI J Med Chem 59: 6671-89 (2016) Genomics Institute of the Novartis Research Foundation 2D 3D TSV
27432763 76 Synthesis, structure-activity relationships and biological evaluation of 4,5,6,7-tetrahydropyrazolopyrazines as metabotropic glutamate receptor 5 negative allosteric modulators.EBI Bioorg Med Chem Lett 26: 3866-9 (2016) Sumitomo Dainippon Pharma Co., Ltd 2D 3D TSV
27429255 22 Design, synthesis and biological characterization of a new class of osteogenic (1H)-quinolone derivatives.EBI Eur J Med Chem 121: 747-757 (2016) Universit£ di Siena 2D 3D TSV
27429068 54 Evolution of a Novel, Orally Bioavailable Series of PI3K? Inhibitors from an Inhaled Lead for the Treatment of Respiratory Disease.EBI J Med Chem 59: 7239-51 (2016) GlaxoSmithKline R&D 2D 3D TSV
27428792 8 Evolution of Src Homology 2 (SH2) Domain to Recognize Sulfotyrosine.BDB ACS Chem Biol 11: 2551-7 (2016) University of Nebraska-Lincoln 2D 3D TSV
27428767 6 Fluorescent Farnesyl Diphosphate Analogue: A Probe To Validate trans-Prenyltransferase Inhibitors.BDB Biochemistry 55: 4366-74 (2016) Academia Sinica 2D 3D TSV
27427973 3 Design, Synthesis, and Biological Evaluation of Substituted Pyrimidines as Potential Phosphatidylinositol 3-Kinase (PI3K) Inhibitors.EBI J Med Chem 59: 7268-74 (2016) Sun Yat-sen University 2D 3D TSV
27427902 93 Potent Suppressive Effects of 1-Piperidinylimidazole Based Novel P2X7 Receptor Antagonists on Cancer Cell Migration and Invasion.EBI J Med Chem 59: 7410-30 (2016) Gwangju Institute of Science and Technology (GIST) 2D 3D TSV
27427228 96 Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.BDB Cell Chem Biol 23: 769-81 (2016) Emory University 2D 3D TSV
27426304 76 The evolution of P2X7 antagonists with a focus on CNS indications.EBI Bioorg Med Chem Lett 26: 3838-45 (2016) Janssen Pharmaceutical Research & Development L.L.C. 2D 3D TSV
27426302 58 Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.EBI Bioorg Med Chem Lett 26: 3923-7 (2016) University of Texas Southwestern Medical Center 2D 3D TSV
27426301 58 Synthesis and evaluation of novel 1,2,3-triazole-based acetylcholinesterase inhibitors with neuroprotective activity.EBI Bioorg Med Chem Lett 26: 3881-5 (2016) University of Jinan 2D 3D TSV
27426300 54 New P2X3 receptor antagonists. Part 2: Identification and SAR of quinazolinones.EBI Bioorg Med Chem Lett 26: 3905-12 (2016) Gedeon Richter Plc 2D 3D TSV
27426299 50 Design and synthesis of aminothiazole modulators of the gamma-secretase enzyme.EBI Bioorg Med Chem Lett 26: 3928-37 (2016) University of California 2D 3D TSV
27425654 25 Discovery of Novel Polo-Like Kinase 1 Polo-Box Domain Inhibitors to Induce Mitotic Arrest in Tumor Cells.EBI J Med Chem 59: 7089-96 (2016) Peking University 2D 3D TSV
27423639 8 Synthesis and biological evaluation of C(5)-substituted derivatives of leukotriene biosynthesis inhibitor BRP-7.EBI Eur J Med Chem 122: 510-519 (2016) Gazi University 2D 3D TSV
27423482 40 Synthesis and carbonic anhydrase inhibitory effects of new N-glycosylsulfonamides incorporating the phenol moiety.EBI Bioorg Med Chem Lett 26: 3892-5 (2016) Universidad Nacional de La Plata 2D 3D TSV
27423480 16 Pterin-sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents.EBI Bioorg Med Chem Lett 26: 3950-4 (2016) St. Jude Children's Research Hospital 2D 3D TSV
27423478 146 New P2X3 receptor antagonists. Part 1: Discovery and optimization of tricyclic compounds.EBI Bioorg Med Chem Lett 26: 3896-904 (2016) Gedeon Richter Plc 2D 3D TSV
27423119 9 Design, synthesis and biological evaluation of 5-benzylidene-2-iminothiazolidin-4-ones as selective GSK-3ß inhibitors.EBI Eur J Med Chem 121: 727-736 (2016) National Institute of Pharmaceutical Education and Research 2D 3D TSV
27420737 39 Design and Characterization of Superpotent Bivalent Ligands Targeting Oxytocin Receptor Dimers via a Channel-Like Structure.EBI J Med Chem 59: 7152-66 (2016) Institute of Neuroscience 2D 3D TSV
27419473 4 Neolignans from the Arils of Myristica fragrans as Potent Antagonists of CC Chemokine Receptor 3.EBI J Nat Prod 79: 2005-13 (2016) Kindai University 2D 3D TSV
27416889 35 Design, synthesis, and preliminary bioactivity evaluation of N(1) -hydroxyterephthalamide derivatives with indole cap as novel histone deacetylase inhibitors.BDB Chem Biol Drug Des 89: 38-46 (2017) Shandong University 2D 3D TSV
27414468 19 Synthesis of novel disulfide and sulfone hybrid scaffolds as potent ß-glucuronidase inhibitor.BDB Bioorg Chem 68: 15-22 (2016) Universiti Teknologi MARA 2D 3D TSV
27411733 7 Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.EBI J Med Chem 59: 7598-616 (2016) University of Modena and Reggio Emilia 2D 3D TSV
27410258 21 South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase.EBI J Med Chem 59: 6860-77 (2016) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
27409517 12 Polyprenylated Benzoylphloroglucinols with DNA Polymerase Inhibitory Activity from the Fruits of Garcinia schomburgkiana.EBI J Nat Prod 79: 1798-807 (2016) Kobe Pharmaceutical University 2D 3D TSV
27409246 10 Design, Synthesis, and Initial Evaluation of Affinity-Based Small-Molecule Probes for Fluorescent Visualization and Specific Detection of Keap1.EBI J Med Chem 59: 7305-10 (2016) China Pharmaceutical University 2D 3D TSV
27407033 19 Synthesis and biological evaluation of analogues of the potent ADAM8 inhibitor cyclo(RLsKDK) for the treatment of inflammatory diseases and cancer metastasis.EBI Bioorg Med Chem 24: 4032-4037 (2016) University of Auckland 2D 3D TSV
27407031 38 Synthesis and biological evaluation of 3-substituted 5-benzylidene-1-methyl-2-thiohydantoins as potent NADPH oxidase (NOX) inhibitors.EBI Bioorg Med Chem 24: 4144-4151 (2016) Ewha Womans University 2D 3D TSV
27407030 8 Synthesis, antiproliferative and pro-apoptotic activity of 2-phenylindoles.EBI Bioorg Med Chem 24: 4075-4099 (2016) Trinity College 2D 3D TSV
27406798 92 Lead optimization of a pyrazolo[1,5-a]pyrimidin-7(4H)-one scaffold to identify potent, selective and orally bioavailable KDM5 inhibitors suitable for in vivo biological studies.EBI Bioorg Med Chem Lett 26: 4036-41 (2016) Genentech Inc 2D 3D TSV
27406797 11 Ionic liquid-promoted multicomponent synthesis of fused tetrazolo[1,5-a]pyrimidines asa-glucosidase inhibitors.EBI Bioorg Med Chem Lett 26: 4007-14 (2016) National Institute of Technology Karnataka 2D 3D TSV
27406796 26 Synthesis of benzimidazole based thiadiazole and carbohydrazide conjugates as glycogen synthase kinase-3ß inhibitors with anti-depressant activity.EBI Bioorg Med Chem Lett 26: 4020-4 (2016) Jamia Hamdard (Hamdard University) 2D 3D TSV
27406795 6 Discovery of 2-((3-cyanopyridin-2-yl)thio)acetamides as human lactate dehydrogenase A inhibitors to reduce the growth of MG-63 osteosarcoma cells: Virtual screening and biological validation.EBI Bioorg Med Chem Lett 26: 3984-7 (2016) Heilongjiang Province Hospital 2D 3D TSV
27405689 14 Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.EBI J Med Chem 59: 7683-9 (2016) The University of Queensland 2D 3D TSV
27397499 21 Discovery of novel dihydrobenzofuran cyclopropane carboxylic acid based calcium sensing receptor antagonists for the treatment of osteoporosis.EBI Bioorg Med Chem Lett 26: 4077-80 (2016) Merck Research Laboratories 2D 3D TSV
27396930 48 Synthesis 4-[2-(2-mercapto-4-oxo-4H-quinazolin-3-yl)-ethyl]-benzenesulfonamides with subnanomolar carbonic anhydrase II and XII inhibitory properties.EBI Bioorg Med Chem 24: 4100-4107 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27396929 11 Synthesis and biological evaluation of Oblongifolin C derivatives as c-Met inhibitors.EBI Bioorg Med Chem 24: 4120-4128 (2016) Shanghai University of Traditional Chinese Medicine 2D 3D TSV
27396732 14 Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening.EBI J Med Chem 59: 7075-88 (2016) Universidade Federal de Goi£s 2D 3D TSV
27396685 36 Design, synthesis and biological evaluation of N-methyl-N-[(1,2,3-triazol-4-yl)alkyl]propargylamines as novel monoamine oxidase B inhibitors.EBI Bioorg Med Chem 24: 4835-4854 (2016) Universitat de Barcelona 2D 3D TSV
27396684 16 Oxa-Pictet-Spengler reaction as key step in the synthesis of novels receptor ligands with 2-benzopyran structure.EBI Bioorg Med Chem 24: 4045-4055 (2016) Universit£t M£nster 2D 3D TSV
27396610 48 Discovery and Structural Optimization of N5-Substituted 6,7-Dioxo-6,7-dihydropteridines as Potent and Selective Epidermal Growth Factor Receptor (EGFR) Inhibitors against L858R/T790M Resistance Mutation.EBI J Med Chem 59: 7111-24 (2016) East China University of Science and Technology 2D 3D TSV
27396505 72 Design and synthesis of new homo and hetero bis-piperazinyl-1-propanone derivatives as 5-HT7R selective ligands over 5-HT1AR.EBI Bioorg Med Chem Lett 26: 4052-6 (2016) Universit£ di Catania 2D 3D TSV
27396490 41 Discovery and Rational Design of Natural-Product-Derived 2-Phenyl-3,4-dihydro-2H-benzo[f]chromen-3-amine Analogs as Novel and Potent Dipeptidyl Peptidase 4 (DPP-4) Inhibitors for the Treatment of Type 2 Diabetes.EBI J Med Chem 59: 6772-90 (2016) East China University of Science and Technology 2D 3D TSV
27394666 64 Inhibitors of diacylglycerol lipases in neurodegenerative and metabolic disorders.EBI Bioorg Med Chem Lett 26: 3831-7 (2016) Leiden University 2D 3D TSV
27393949 21 2-Indolylmethylenebenzofuranones as first effective inhibitors of ABCC2.EBI Eur J Med Chem 122: 408-418 (2016) BMSSI UMR 5086 CNRS/Universit£ Lyon 1 2D 3D TSV
27393948 2 Discovery of novel small molecule inhibitors of lysine methyltransferase G9a and their mechanism in leukemia cell lines.EBI Eur J Med Chem 122: 382-393 (2016) Georgia State University 2D 3D TSV
27392529 32 Novel series of tacrine-tianeptine hybrids: Synthesis, cholinesterase inhibitory activity, S100B secretion and a molecular modeling approach.EBI Eur J Med Chem 121: 758-772 (2016) Universidade Federal do Rio Grande do Sul 2D 3D TSV
27391855 24 Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism.BDB ACS Chem Biol 11: 2529-40 (2016) Pfizer Inc 2D 3D TSV
27391254 7 Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.EBI J Med Chem 59: 7167-76 (2016) Istituto Italiano di Tecnologia 2D 3D TSV
27391135 28 3-Hydrazinoindolin-2-one derivatives: Chemical classification and investigation of their targets as anticancer agents.EBI Eur J Med Chem 122: 366-381 (2016) Egyptian Russian University 2D 3D TSV
27391133 76 Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.EBI J Med Chem 59: 7188-211 (2016) University of Berne 2D 3D TSV
27390919 96 Discovery of a Potent and Selective Coactivator Associated Arginine Methyltransferase 1 (CARM1) Inhibitor by Virtual Screening.EBI J Med Chem 59: 6838-47 (2016) University of Toronto 2D 3D TSV
27390068 22 Design and synthesis of 1H-pyrazolo[3,4-c]pyridine derivatives as a novel structural class of potent GPR119 agonists.EBI Bioorg Med Chem Lett 26: 3441-6 (2016) Taisho Pharmaceutical Co., Ltd 2D 3D TSV
27390066 99 Discovery of potent and selective inhibitors of human aminopeptidases ERAP1 and ERAP2 by screening libraries of phosphorus-containing amino acid and dipeptide analogues.EBI Bioorg Med Chem Lett 26: 4122-6 (2016) Wroclaw University of Technology 2D 3D TSV
27390064 68 Discovery, characterization, and lead optimization of 7-azaindole non-nucleoside HIV-1 reverse transcriptase inhibitors.EBI Bioorg Med Chem Lett 26: 4101-5 (2016) Emory University 2D 3D TSV
27389367 20 Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.EBI J Med Chem 59: 6826-37 (2016) Purdue University 2D 3D TSV
27388635 2 5-Benzylidene-2,4-thiazolidenedione derivatives: Design, synthesis and evaluation as inhibitors of angiogenesis targeting VEGR-2.BDB Bioorg Chem 67: 139-47 (2016) Bharati Vidyapeeth's College of Pharmacy 2D 3D TSV
27387421 34 Discovery and antiplatelet activity of a selective PI3Kß inhibitor (MIPS-9922).EBI Eur J Med Chem 122: 339-351 (2016) Monash University 2D 3D TSV
27387355 32 6-Oxooxazolidine-quinazolines as noncovalent inhibitors with the potential to target mutant forms of EGFR.EBI Bioorg Med Chem 24: 3359-70 (2016) Zhejiang University 2D 3D TSV
27385654 35 Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.EBI J Med Chem 59: 7138-51 (2016) Vertex Pharmaceuticals, Inc 2D 3D TSV
27381086 68 Selective 5-HT2C receptor agonists: Design and synthesis of pyridazine-fused azepines.EBI Bioorg Med Chem Lett 26: 4117-21 (2016) Pfizer Inc. 2D 3D TSV
27381083 73 Optimization of pyrazole-containing 1,2,4-triazolo-[3,4-b]thiadiazines, a new class of STAT3 pathway inhibitors.EBI Bioorg Med Chem Lett 26: 3581-5 (2016) University of Pittsburgh 2D 3D TSV
27379978 140 4-Oxo-1,4-dihydroquinoline-3-carboxamide Derivatives as New Axl Kinase Inhibitors.EBI J Med Chem 59: 6807-25 (2016) Chinese Academy of Sciences 2D 3D TSV
27379833 6 Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.EBI J Med Chem 59: 7299-304 (2016) GlaxoSmithKline 2D 3D TSV
27377864 55 Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.EBI Bioorg Med Chem 24: 4008-4015 (2016) Broad Institute of MIT and Harvard 2D 3D TSV
27377328 6 Quinoxaline-based inhibitors of Ebola and Marburg VP40 egress.EBI Bioorg Med Chem Lett 26: 3429-35 (2016) Fox Chase Chemical Diversity Center Inc 2D 3D TSV
27377327 22 Novel potent pyridoxine-based inhibitors of AChE and BChE, structural analogs of pyridostigmine, with improved in vivo safety profile.EBI Bioorg Med Chem Lett 26: 4092-4 (2016) Kazan (Volga region) Federal University 2D 3D TSV
27376495 16 Avarol derivatives as competitive AChE inhibitors, non hepatotoxic and neuroprotective agents for Alzheimer's disease.EBI Eur J Med Chem 122: 326-338 (2016) Istituto di Chimica Biomolecolare (ICB) 2D 3D TSV
27376492 15 New, highly potent and non-toxic, chromone inhibitors of the human breast cancer resistance protein ABCG2.EBI Eur J Med Chem 122: 291-301 (2016) Universit£ Lyon 1 2D 3D TSV
27376460 5 Synthesis, anti-inflammatory, analgesic, 5-lipoxygenase (5-LOX) inhibition activities, and molecular docking study of 7-substituted coumarin derivatives.BDB Bioorg Chem 67: 130-8 (2016) Nirma University 2D 3D TSV
27374241 2 A cascade screening approach for the identification of Bcr-Abl myristate pocket binders active against wild type and T315I mutant.EBI Bioorg Med Chem Lett 26: 3436-40 (2016) Universit£ degli Studi di Siena 2D 3D TSV
27372840 2 Novel FXR (farnesoid X receptor) modulators: Potential therapies for cholesterol gallstone disease.EBI Bioorg Med Chem 24: 3986-3993 (2016) Beckman Research Institute 2D 3D TSV
27372809 1 Development of novel 1,4-benzodiazepine-based Michael acceptors as antitrypanosomal agents.EBI Bioorg Med Chem Lett 26: 3453-6 (2016) University of Messina 2D 3D TSV
27371925 46 Engineering another class of anti-tubercular lead: Hit to lead optimization of an intriguing class of gyrase ATPase inhibitors.EBI Eur J Med Chem 122: 216-231 (2016) Birla Institute of Technology 2D 3D TSV
27371922 6 Novel (2,6-difluorophenyl)(2-(phenylamino)pyrimidin-4-yl)methanones with restricted conformation as potent non-nucleoside reverse transcriptase inhibitors against HIV-1.EBI Eur J Med Chem 122: 185-195 (2016) Czech Academy of Sciences 2D 3D TSV
27369451 37 Discovery of a novel small molecule agonist scaffold for the APJ receptor.EBI Bioorg Med Chem 24: 3758-70 (2016) RTI International 2D 3D TSV
27367336 78 Novel C-Ring-Hydroxy-Substituted Controlled Deactivation Cannabinergic Analogues.EBI J Med Chem 59: 6903-19 (2016) Northeastern University 2D 3D TSV
27366941 44 Discovery of Novel Thiophene-Based, Thumb Pocket 2 Allosteric Inhibitors of the Hepatitis C NS5B Polymerase with Improved Potency and Physicochemical Profiles.EBI J Med Chem 59: 6293-302 (2016) Vertex Pharmaceuticals Inc 2D 3D TSV
27366902 26 Computer-assisted design, synthesis, binding and cytotoxicity assessments of new 1-(4-(aryl(methyl)amino)butyl)-heterocyclic sigma 1 ligands.EBI Eur J Med Chem 121: 712-726 (2016) University of Trieste 2D 3D TSV
27364610 8 Doxifluridine-conjugated 2-5A analog shows strong RNase L activation ability and tumor suppressive effect.EBI Bioorg Med Chem 24: 3870-4 (2016) Gifu University 2D 3D TSV
27364609 230 Development of CNS multi-receptor ligands: Modification of known D2 pharmacophores.EBI Bioorg Med Chem 24: 3671-9 (2016) Florida A&M University 2D 3D TSV
27363938 2 A chromatography-free isolation of rohitukine from leaves of Dysoxylum binectariferum: Evaluation for in vitro cytotoxicity, Cdk inhibition and physicochemical properties.EBI Bioorg Med Chem Lett 26: 3457-63 (2016) India Academy of Scientific & Innovative Research (AcSIR) 2D 3D TSV
27362876 24 Targeting the Translesion Synthesis Pathway for the Development of Anti-Cancer Chemotherapeutics.EBI J Med Chem 59: 9321-9336 (2016) University of Connecticut Health Center 2D 3D TSV
27362750 1 New Insights into Human 17ß-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.EBI J Med Chem 59: 6961-7 (2016) Philipps University Marburg 2D 3D TSV
27362616 41 G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitors: Current Trends and Future Perspectives.EBI J Med Chem 59: 9277-9294 (2016) Universit£ degli Studi di Messina 2D 3D TSV
27359042 29 IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 InhibitorsBDB ACS Chem Biol 11: 2693-2705 (2016) Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire 2D 3D TSV
27355974 198 Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).EBI J Med Chem 59: 7066-74 (2016) Sanofi-Aventis Germany GmbH 2D 3D TSV
27353889 34 The design strategy of selective PTP1B inhibitors over TCPTP.EBI Bioorg Med Chem 24: 3343-52 (2016) Chinese Academy of Sciences 2D 3D TSV
27353888 30 Design, synthesis and evaluation of novel indandione derivatives as multifunctional agents with cholinesterase inhibition, anti-ß-amyloid aggregation, antioxidant and neuroprotection properties against Alzheimer's disease.EBI Bioorg Med Chem 24: 3829-41 (2016) University of Delhi 2D 3D TSV
27353887 9 Synthesis and anticancer activity of novel 4-morpholino-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine derivatives bearing chromone moiety.EBI Bioorg Med Chem 24: 3862-9 (2016) Jiangxi Science & Technology Normal University 2D 3D TSV
27353886 6 Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure-activity relationship and a pharmacophore model.EBI Bioorg Med Chem 24: 3978-3985 (2016) Brookhaven National Laboratory 2D 3D TSV
27353536 35 Synthesis and evaluation of 2-pyridinylpyrimidines as inhibitors of HIV-1 structural protein assembly.EBI Bioorg Med Chem Lett 26: 3487-90 (2016) Academy of Sciences of the Czech Republic 2D 3D TSV
27353534 32 New structure-activity relationships of N-acetamide substituted pyrazolopyrimidines as pharmacological ligands of TSPO.EBI Bioorg Med Chem Lett 26: 3472-7 (2016) Vanderbilt University 2D 3D TSV
27353532 6 Structural modification of luteolin from Flos Chrysanthemi leads to increased tumor cell growth inhibitory activity.EBI Bioorg Med Chem Lett 26: 3464-7 (2016) Second Military Medical University 2D 3D TSV
27353531 19 Design, synthesis and biological evaluation of novel 5-fluoro-1H-benzimidazole-4-carboxamide derivatives as potent PARP-1 inhibitors.EBI Bioorg Med Chem Lett 26: 4127-32 (2016) China Pharmaceutical University 2D 3D TSV
27353344 21 Iminoguanidines as Allosteric Inhibitors of the Iron-Regulated Heme Oxygenase (HemO) of Pseudomonas aeruginosa.EBI J Med Chem 59: 6929-42 (2016) University of Maryland 2D 3D TSV
27352042 45 Neuroactive and Anti-inflammatory Frankincense Cembranes: A Structure-Activity Study.EBI J Nat Prod 79: 1762-8 (2016) Universit£ del Piemonte Orientale 2D 3D TSV
27349331 42 Coumarin sulfonamides derivatives as potent and selective COX-2 inhibitors with efficacy in suppressing cancer proliferation and metastasis.EBI Bioorg Med Chem Lett 26: 3491-8 (2016) Nanjing University 2D 3D TSV
27348537 60 Discovery of 3-(5'-Substituted)-Benzimidazole-5-(1-(3,5-dichloropyridin-4-yl)ethoxy)-1H-indazoles as Potent Fibroblast Growth Factor Receptor Inhibitors: Design, Synthesis, and Biological Evaluation.EBI J Med Chem 59: 6690-708 (2016) East China University of Science & Technology 2D 3D TSV
27347787 32 Macrocyclic Prodrugs of a Selective Nonpeptidic Direct Thrombin Inhibitor Display High Permeability, Efficient Bioconversion but Low Bioavailability.EBI J Med Chem 59: 6658-70 (2016) AstraZeneca 2D 3D TSV
27347731 206 Exploring Basic Tail Modifications of Coumarin-Based Dual Acetylcholinesterase-Monoamine Oxidase B Inhibitors: Identification of Water-Soluble, Brain-Permeant Neuroprotective Multitarget Agents.EBI J Med Chem 59: 6791-806 (2016) Universit£ degli Studi di Bari "Aldo Moro" 2D 3D TSV
27347692 20 Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.EBI J Med Chem 59: 7773-82 (2016) Novartis Institutes for Biomedical Research 2D 3D TSV
27347360 16 Exploiting the co-reliance of tumours upon transport of amino acids and lactate: Gln and Tyr conjugates of MCT1 inhibitors.EBI Medchemcomm 7: 900-905 (2016) The Scripps Research Institute 2D 3D TSV
27346791 18 Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.EBI Bioorg Med Chem Lett 26: 3518-24 (2016) Genentech 2D 3D TSV
27346364 28 Identification of the first in silico-designed TREK1 antagonists that block channel currents dose dependently.BDB Chem Biol Drug Des 88: 807-819 (2016) Korea Institute of Science and Technology 2D 3D TSV
27344494 25 Identification of SENP1 inhibitors through in silico screening and rational drug design.EBI Eur J Med Chem 122: 178-184 (2016) Shanghai Jiao Tong University 2D 3D TSV
27344487 16 2-(Phenylsulfonyl)quinoline N-hydroxyacrylamides as potent anticancer agents inhibiting histone deacetylase.EBI Eur J Med Chem 122: 92-101 (2016) Taipei Medical University 2D 3D TSV
27344214 16 Design, synthesis of 2,3-disubstitued 4(3H)-quinazolinone derivatives as anti-inflammatory and analgesic agents: COX-1/2 inhibitory activities and molecular docking studies.EBI Bioorg Med Chem 24: 3818-28 (2016) King Saud University 2D 3D TSV
27343850 26 Design, synthesis and evaluation of 4-dimethylamine flavonoid derivatives as potential multifunctional anti-Alzheimer agents.EBI Eur J Med Chem 122: 17-26 (2016) Henan University 2D 3D TSV
27341519 2 New 6-Aminoquinoxaline Derivatives with Neuroprotective Effect on Dopaminergic Neurons in Cellular and Animal Parkinson Disease Models.EBI J Med Chem 59: 6169-86 (2016) Universit£ Paris-Sud 2D 3D TSV
27341379 14 Synthesis and antitumor activity of selenium-containing quinone-based triazoles possessing two redox centres, and their mechanistic insights.EBI Eur J Med Chem 122: 1-16 (2016) Federal University of Minas Gerais 2D 3D TSV
27339173 12 Discovery and Structure-Based Optimization of 2-Ureidothiophene-3-carboxylic Acids as Dual Bacterial RNA Polymerase and Viral Reverse Transcriptase Inhibitors.EBI J Med Chem 59: 7212-22 (2016) Saarland University 2D 3D TSV
27338659 3 Identification of a novel boronic acid as a potent, selective, and orally active hormone sensitive lipase inhibitor.EBI Bioorg Med Chem 24: 3801-7 (2016) Daiichi Sankyo Co., Ltd 2D 3D TSV
27336796 11 Sesquiterpene Hydroquinones with Protein Tyrosine Phosphatase 1B Inhibitory Activities from a Dysidea sp. Marine Sponge Collected in Okinawa.EBI J Nat Prod 79: 1842-7 (2016) Tohoku Medical and Pharmaceutical University 2D 3D TSV
27336199 36 Structure-Activity Relationship Studies on Tetrahydroisoquinoline Derivatives: [4'-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylmethyl)biphenyl-4-ol] (MC70) Conjugated through Flexible Alkyl Chains with Furazan Moieties Gives Rise to Potent and Selective Ligands of P-glycoprotein.EBI J Med Chem 59: 6729-38 (2016) Universit£ degli Studi di Torino Via P. Giuria 9 2D 3D TSV
27335255 33 Discovery of 4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)benzamides as novel, highly potent and selective, orally bioavailable inhibitors of Tyrosine Threonine Kinase, TTK.EBI Bioorg Med Chem Lett 26: 3562-6 (2016) EntreMed Inc. 2D 3D TSV
27331911 27 Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P-glycoprotein inhibitors: the role of molecular flatness.BDB Chem Biol Drug Des 88: 820-831 (2016) Università di Bari Aldo Moro 2D 3D TSV
27331270 54 Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists.EBI J Med Chem 59: 6149-68 (2016) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
27329786 68 Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.EBI J Med Chem 59: 6501-11 (2016) Merck & Co., Inc. 2D 3D TSV
27328658 36 2-Benzoyl-6-benzylidenecyclohexanone analogs as potent dual inhibitors of acetylcholinesterase and butyrylcholinesterase.EBI Bioorg Med Chem 24: 3742-51 (2016) Universiti Putra Malaysia 2D 3D TSV
27326341 142 Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.EBI ACS Med Chem Lett 7: 641-6 (2016) Drug Design, In Vitro Biology, Skin PK and Early Safety, and Preformulation & Early Analytical Development, Global R&D, LEO Pharma A/S , Industriparken 55, DK-2750 Ballerup, Denmark. 2D 3D TSV
27326339 92 Discovery of Substituted 1H-Pyrazolo[3,4-b]pyridine Derivatives as Potent and Selective FGFR Kinase Inhibitors.EBI ACS Med Chem Lett 7: 629-34 (2016) Shanghai Institute of Materia Medica 2D 3D TSV
27326338 15 LpxC Inhibitors: Design, Synthesis, and Biological Evaluation of Oxazolidinones as Gram-negative Antibacterial Agents.EBI ACS Med Chem Lett 7: 623-8 (2016) Kyorin Pharmaceutical Co., Ltd. 2D 3D TSV
27326337 126 N1-Azinylsulfonyl-1H-indoles: 5-HT6 Receptor Antagonists with Procognitive and Antidepressant-Like Properties.EBI ACS Med Chem Lett 7: 618-22 (2016) Jagiellonian University Medical College 2D 3D TSV
27326335 27 Development of Potent and Selective S. aureus Sortase A Inhibitors Based on Peptide Macrocycles.EBI ACS Med Chem Lett 7: 606-11 (2016) Ecole Polytechnique F�d�rale de Lausanne 2D 3D TSV
27326334 10 Structure-Guided Discovery of Selective Antagonists for the Chromodomain of Polycomb Repressive Protein CBX7.EBI ACS Med Chem Lett 7: 601-5 (2016) Icahn School of Medicine at Mount Sinai 2D 3D TSV
27326333 54 Design and Development of a Series of Potent and Selective Type II Inhibitors of CDK8.EBI ACS Med Chem Lett 7: 595-600 (2016) Genentech 2D 3D TSV
27326332 66 Discovery and Preclinical Evaluation of BMS-711939, an Oxybenzylglycine Based PPARa Selective Agonist.EBI ACS Med Chem Lett 7: 590-4 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27326330 51 Design and Synthesis of 2-Alkylpyrimidine-4,6-diol and 6-Alkylpyridine-2,4-diol as Potent GPR84 Agonists.EBI ACS Med Chem Lett 7: 579-83 (2016) East China Normal University 2D 3D TSV
27326329 102 2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.EBI ACS Med Chem Lett 7: 573-8 (2016) The Institute of Cancer Research 2D 3D TSV
27326325 44 GSK6853, a Chemical Probe for Inhibition of the BRPF1 Bromodomain.EBI ACS Med Chem Lett 7: 552-7 (2016) GlaxoSmithKline 2D 3D TSV
27326323 24 Potential Treatment for Neuropsychiatry Disorders with TRPC5 Modulators.EBI ACS Med Chem Lett 7: 547-8 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27325449 35 Hydrophobic substituents increase the potency of salacinol, a potenta-glucosidase inhibitor from Ayurvedic traditional medicine 'Salacia'.EBI Bioorg Med Chem 24: 3705-15 (2016) Kindai University 2D 3D TSV
27325448 30 Dihydropyrimidones: As novel class ofß-glucuronidase inhibitors.EBI Bioorg Med Chem 24: 3624-35 (2016) University of Karachi 2D 3D TSV
27325447 6 Isomeric iodinated analogs of nimesulide: Synthesis, physicochemical characterization, cyclooxygenase-2 inhibitory activity, and transport across Caco-2 cells.EBI Bioorg Med Chem 24: 3727-33 (2016) Tohoku Medical and Pharmaceutical University 2D 3D TSV
27325446 42 Design, synthesis, and biological evaluation of a novel series of peripheral-selective noradrenaline reuptake inhibitors - Part 3.EBI Bioorg Med Chem 24: 3716-26 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27321813 286 From bosentan (Tracleer®) to macitentan (Opsumit®): The medicinal chemistry perspective.EBI Bioorg Med Chem Lett 26: 3381-94 (2016) Actelion Pharmaceuticals Ltd 2D 3D TSV
27318985 8 Metabolism study and biological evaluation of bosentan derivatives.EBI Eur J Med Chem 121: 658-670 (2016) University of Perugia 2D 3D TSV
27318981 11 Identification of noncovalent proteasome inhibitors with high selectivity for chymotrypsin-like activity by a multistep structure-based virtual screening.EBI Eur J Med Chem 121: 578-591 (2016) University of Naples Federico II 2D 3D TSV
27318552 126 Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability: A case study.EBI Eur J Med Chem 120: 363-79 (2016) Universit£ degli Studi di Bari"A. Moro" 2D 3D TSV
27317643 24 Discovery of N-(3-fluoro-4-methylsulfonamidomethylphenyl)urea as a potent TRPV1 antagonistic template.EBI Bioorg Med Chem Lett 26: 3603-7 (2016) Seoul National University 2D 3D TSV
27317634 20 Cardioprotective effect of novel sulphonamides-1,3,5-triazine conjugates against ischaemic-reperfusion injury via selective inhibition of MMP-9.BDB Chem Biol Drug Des 88: 756-765 (2016) Zhejiang Hospital 2D 3D TSV
27316543 24 Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.EBI Bioorg Med Chem 24: 3643-8 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27316541 2 Synthetic sulfoglycolipids targeting the serine-threonine protein kinase Akt.EBI Bioorg Med Chem 24: 3396-405 (2016) University of Milano-Bicocca 2D 3D TSV
27314305 16 Trisubstituted Pyrimidines as Efficacious and Fast-Acting Antimalarials.EBI J Med Chem 59: 6101-20 (2016) University of Dundee 2D 3D TSV
27312423 31 Synthesis and biological evaluation of novel N-arylidenequinoline-3-carbohydrazides as potentß-glucuronidase inhibitors.EBI Bioorg Med Chem 24: 3696-704 (2016) Universiti Teknologi MARA (UiTM) 2D 3D TSV
27312422 219 Design and synthesis of dual 5-HT1A and 5-HT7 receptor ligands.EBI Bioorg Med Chem 24: 3464-71 (2016) Florida A&M University 2D 3D TSV
27312113 10 Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.EBI J Med Chem 59: 6470-9 (2016) Heptares Therapeutics Ltd 2D 3D TSV
27312008 4 Inhibition of Plasmodium falciparum Hsp90 Contributes to the Antimalarial Activities of Aminoalcohol-carbazoles.EBI J Med Chem 59: 6344-52 (2016) Universit£ de Gen£ve 2D 3D TSV
27311892 1 Cupriphilic compounds to aid in proteasome inhibition.EBI Bioorg Med Chem Lett 26: 3826-9 (2016) University of South Florida 2D 3D TSV
27311891 14 Enriching screening libraries with bioactive fragment space.EBI Bioorg Med Chem Lett 26: 3594-7 (2016) Beijing University of Technology 2D 3D TSV
27309907 164 Discovery and Structure-Activity Relationship (SAR) of a Series of Ethanolamine-Based Direct-Acting Agonists of Sphingosine-1-phosphate (S1P1).EBI J Med Chem 59: 6248-64 (2016) Bristol-Myers Squibb 2D 3D TSV
27309760 96 Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.EBI J Med Chem 59: 6531-46 (2016) University of Washington 2D 3D TSV
27309570 102 Fatty Acid Amide Hydrolase (FAAH), Acetylcholinesterase (AChE), and Butyrylcholinesterase (BuChE): Networked Targets for the Development of Carbamates as Potential Anti-Alzheimer's Disease Agents.EBI J Med Chem 59: 6387-406 (2016) Alma Mater Studiorum-University of Bologna 2D 3D TSV
27309376 224 Development of Novel Alkoxyisoxazoles as Sigma-1 Receptor Antagonists with Antinociceptive Efficacy.EBI J Med Chem 59: 6329-43 (2016) East China Normal University 2D 3D TSV
27309150 212 Chromenopyrazole, a Versatile Cannabinoid Scaffold with in Vivo Activity in a Model of Multiple Sclerosis.EBI J Med Chem 59: 6753-6771 (2016) Instituto de Qu£mica M£dica 2D 3D TSV
27308944 13 Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.EBI J Med Chem 59: 6493-500 (2016) University of Connecticut 2D 3D TSV
27305487 105 Discovery of 3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine (ARQ 092): An Orally Bioavailable, Selective, and Potent Allosteric AKT Inhibitor.EBI J Med Chem 59: 6455-69 (2016) ArQule Inc. 2D 3D TSV
27305384 172 1,2-Benzisothiazole Derivatives Bearing 4-, 5-, or 6-Alkyl/arylcarboxamide Moieties Inhibit Carbonic Anhydrase Isoform IX (CAIX) and Cell Proliferation under Hypoxic Conditions.EBI J Med Chem 59: 6547-52 (2016) Universit£ di Pisa 2D 3D TSV
27305312 4 Capture-Tag-Release: A Strategy for Small Molecule Labeling of Native Enzymes.BDB Chembiochem 17: 1602-5 (2016) Fairfield University 2D 3D TSV
27301679 21 Design and synthesis of potent and selective pyridazin-4(1H)-one-based PDE10A inhibitors interacting with Tyr683 in the PDE10A selectivity pocket.EBI Bioorg Med Chem 24: 3447-55 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27301368 4 Rational design and synthesis of novel anti-prostate cancer agents bearing a 3,5-bis-trifluoromethylphenyl moiety.EBI Bioorg Med Chem Lett 26: 3636-40 (2016) Cardiff University 2D 3D TSV
27301366 30 [Dmt(1)]DALDA analogues modified with tyrosine analogues at position 1.EBI Bioorg Med Chem Lett 26: 3629-31 (2016) Nanjing Medical University 2D 3D TSV
27300079 10 Depsidones from Lichens as Natural Product Inhibitors of M-Phase Phosphoprotein 1, a Human Kinesin Required for Cytokinesis.EBI J Nat Prod 79: 1576-85 (2016) University College London 2D 3D TSV
27299736 37 The"Cyclopropyl Fragment" is a Versatile Player that Frequently Appears in Preclinical/Clinical Drug Molecules.EBI J Med Chem 59: 8712-8756 (2016) St. John's University 2D 3D TSV
27298005 92 Microwave assisted synthesis of novel acridine-acetazolamide conjugates and investigation of their inhibition effects on human carbonic anhydrase isoforms hCA I, II, IV and VII.EBI Bioorg Med Chem 24: 3548-55 (2016) Dumlupinar University 2D 3D TSV
27298001 14 Development of novel NK3 receptor antagonists with reduced environmental impact.EBI Bioorg Med Chem 24: 3494-500 (2016) Kyoto University 2D 3D TSV
27297999 37 Systematic N-methylation of oxytocin: Impact on pharmacology and intramolecular hydrogen bonding network.EBI Bioorg Med Chem 24: 3513-20 (2016) Pfizer Inc 2D 3D TSV
27297568 50 Benzamide capped peptidomimetics as non-ATP competitive inhibitors of CDK2 using the REPLACE strategy.EBI Bioorg Med Chem Lett 26: 3754-60 (2016) University of South Carolina 2D 3D TSV
27295337 54 Optically Pure, Structural, and Fluorescent Analogues of a Dimeric Y4 Receptor Agonist Derived by an Olefin Metathesis Approach.EBI J Med Chem 59: 6059-69 (2016) Monash University (Parkville Campus) 2D 3D TSV
27291165 142 Fragment-Based Identification of Influenza Endonuclease Inhibitors.EBI J Med Chem 59: 6444-54 (2016) University of California San Diego 2D 3D TSV
27290692 18 N-Nitrosulfonamides: A new chemotype for carbonic anhydrase inhibition.EBI Bioorg Med Chem 24: 3612-7 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27290691 1 Discovery of anti-cancer activity for benzo[1,2,4]triazin-7-ones: Very strong correlation to pleurotin and thioredoxin reductase inhibition.EBI Bioorg Med Chem 24: 3565-70 (2016) National University of Ireland 2D 3D TSV
27289559 38 Design and synthesis of novel anti-Alzheimer's agents: Acridine-chromenone and quinoline-chromenone hybrids.BDB Bioorg Chem 67: 84-94 (2016) Tehran University of Medical Sciences 2D 3D TSV
27289323 2 Identification of novel EZH2 inhibitors through pharmacophore-based virtual screening and biological assays.EBI Bioorg Med Chem Lett 26: 3813-7 (2016) College of Chemical and Environmental Engineering 2D 3D TSV
27289320 25 Synthesis and bioactivity of pyrazole and triazole derivatives as potential PDE4 inhibitors.EBI Bioorg Med Chem Lett 26: 3632-5 (2016) South China Agricultural University 2D 3D TSV
27288643 16 Rational design, synthesis, anti-HIV-1 RT and antimicrobial activity of novel 3-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)-1-(piperazin-1-yl)propan-1-one derivatives.BDB Bioorg Chem 67: 75-83 (2016) Birla Institute of Technology 2D 3D TSV
27288186 29 Discovery of 3-benzyl-1,3-benzoxazine-2,4-dione analogues as allosteric mitogen-activated kinase kinase (MEK) inhibitors and anti-enterovirus 71 (EV71) agents.EBI Bioorg Med Chem 24: 3472-82 (2016) Peking University Health Science Center 2D 3D TSV
27288183 130 Synthesis and biological evaluation of new [1,2,4]triazolo[4,3-a]pyridine derivatives as potential c-Met inhibitors.EBI Bioorg Med Chem 24: 3483-93 (2016) Southeast University 2D 3D TSV
27288180 83 Toward discovery of mutant EGFR inhibitors; Design, synthesis and in vitro biological evaluation of potent 4-arylamino-6-ureido and thioureido-quinazoline derivatives.EBI Bioorg Med Chem 24: 3501-12 (2016) Harvard Medical School 2D 3D TSV
27287367 36 Evaluation of bisbenzamidines as inhibitors for matriptase-2.EBI Bioorg Med Chem Lett 26: 3741-5 (2016) University of Bonn 2D 3D TSV
27285276 66 2,5-Diaryloxadiazoles and their precursors as novel inhibitors of cathepsins B, H and L.BDB Bioorg Chem 67: 64-74 (2016) Kurukshetra University 2D 3D TSV
27285051 86 Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.EBI J Med Chem 59: 6407-30 (2016) Amgen Inc. 2D 3D TSV
27283790 33 Discovery of a 2-hydroxyacetophenone derivative as an outstanding linker to enhance potency andß-selectivity of liver X receptor agonist.EBI Bioorg Med Chem 24: 3436-46 (2016) Kowa Co., Ltd 2D 3D TSV
27283786 220 Anion inhibition profiles of a-, ß- and ¿-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae.BDB Bioorg Med Chem 24: 3413-7 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27283261 44 3-Hydroxypyrimidine-2,4-dione-5-N-benzylcarboxamides Potently Inhibit HIV-1 Integrase and RNase H.EBI J Med Chem 59: 6136-48 (2016) University of Minnesota 2D 3D TSV
27282741 15 New indolizine-chalcones as potent inhibitors of human farnesyltransferase: Design, synthesis and biological evaluation.EBI Bioorg Med Chem Lett 26: 3730-4 (2016) Alexandru Ioan Cuza University 2D 3D TSV
27282729 22 4-amino-6-alkyloxy-2-alkylthiopyrimidine derivatives as novel non-nucleoside agonists for the adenosine A1 receptor.BDB Chem Biol Drug Des 88: 724-729 (2016) Università di Napoli Federico II 2D 3D TSV
27282589 54 Structure-activity relationship studies of benzyl-, phenethyl-, and pyridyl-substituted tetrahydroacridin-9-amines as multitargeting agents to treat Alzheimer's disease.BDB Chem Biol Drug Des 88: 710-723 (2016) University of Waterloo 2D 3D TSV
27280968 6 Polycyclic Polyprenylated Acylphloroglucinol Congeners from Hypericum scabrum.EBI J Nat Prod 79: 1538-47 (2016) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
27280693 83 Synthesis and Investigation of Tetrahydro-?-carboline Derivatives as Inhibitors of the Breast Cancer Resistance Protein (ABCG2).EBI J Med Chem 59: 6121-35 (2016) University of Bonn 2D 3D TSV
27280436 304 Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.EBI J Med Chem 59: 6370-86 (2016) Philipps University Marburg 2D 3D TSV
27275668 1 Indole-2-carboxamide-based MmpL3 Inhibitors Show Exceptional Antitubercular Activity in an Animal Model of Tuberculosis Infection.EBI J Med Chem 59: 6232-47 (2016) Chicago State University 2D 3D TSV
27270029 39 Incorporation of Phosphonate into Benzonaphthyridine Toll-like Receptor 7 Agonists for Adsorption to Aluminum Hydroxide.EBI J Med Chem 59: 5868-78 (2016) Genomics Institute of Novartis Research Foundation 2D 3D TSV
27269198 15 Bacterial Peptide deformylase inhibition of cyano substituted biaryl analogs: Synthesis, in vitro biological evaluation, molecular docking study and in silico ADME prediction.EBI Bioorg Med Chem 24: 3456-63 (2016) Y.B. Chavan College of Pharmacy 2D 3D TSV
27268696 56 Novel substituted isoxazole FXR agonists with cyclopropyl, hydroxycyclobutyl and hydroxyazetidinyl linkers: Understanding and improving key determinants of pharmacological properties.EBI Bioorg Med Chem Lett 26: 3746-53 (2016) Phenex Pharmaceuticals AG 2D 3D TSV
27267007 58 New cinnamic - N-benzylpiperidine and cinnamic - N,N-dibenzyl(N-methyl)amine hybrids as Alzheimer-directed multitarget drugs with antioxidant, cholinergic, neuroprotective and neurogenic properties.EBI Eur J Med Chem 121: 376-386 (2016) Instituto de Qu£mica M£dica 2D 3D TSV
27267005 23 Structural optimization of pyridine-type DAPY derivatives to exploit the tolerant regions of the NNRTI binding pocket.EBI Eur J Med Chem 121: 352-363 (2016) Shandong University 2D 3D TSV
27266999 16 Development of 4,5-dihydro-benzodiazepinone derivatives as a new chemical series of BRD4 inhibitors.EBI Eur J Med Chem 121: 294-299 (2016) Zhejiang University 2D 3D TSV
27266526 54 Discovery and Rational Design of Pteridin-7(8H)-one-Based Inhibitors Targeting FMS-like Tyrosine Kinase 3 (FLT3) and Its Mutants.EBI J Med Chem 59: 6187-200 (2016) East China University of Science & Technology 2D 3D TSV
27266371 13 Endothelin-Receptor Antagonists beyond Pulmonary Arterial Hypertension: Cancer and Fibrosis.EBI J Med Chem 59: 8168-88 (2016) Centre Hospitalier Universitaire Vaudois (CHUV) 2D 3D TSV
27265687 38 A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin.EBI Bioorg Med Chem 24: 3174-83 (2016) University of Belgrade 2D 3D TSV
27265686 26 Thiazolo[3,2-a]benzimidazol-3(2H)-one derivatives: Structure-activity relationships of selective nucleotide pyrophosphatase/phosphodiesterase1 (NPP1) inhibitors.EBI Bioorg Med Chem 24: 3157-65 (2016) University of Bonn 2D 3D TSV
27265259 16 Aryl morpholino triazenes inhibit cytochrome P450 1A1 and 1B1.EBI Bioorg Med Chem Lett 26: 3243-3247 (2016) Whittier College 2D 3D TSV
27264434 13 3-aminopyrazolopyrazine derivatives as spleen tyrosine kinase inhibitors.BDB Chem Biol Drug Des 88: 690-698 (2016) Jilin University 2D 3D TSV
27262595 13 Discovery of selective inhibitors of tyrosyl-DNA phosphodiesterase 2 by targeting the enzyme DNA-binding cleft.EBI Bioorg Med Chem Lett 26: 3232-3236 (2016) Georgia State University 2D 3D TSV
27262425 14 Structure-activity relationships of dibenzoylhydrazines for the inhibition of P-glycoprotein-mediated quinidine transport.EBI Bioorg Med Chem 24: 3184-91 (2016) Kyoto University 2D 3D TSV
27261181 45 New halogenated tris-(phenylalkyl)amines as h5-HT2B receptor ligands.EBI Bioorg Med Chem Lett 26: 3216-3219 (2016) City University of New York 2D 3D TSV
27261179 11 Identification of potent and selective retinoic acid receptor gamma (RAR¿) antagonists for the treatment of osteoarthritis pain using structure based drug design.EBI Bioorg Med Chem Lett 26: 3274-3277 (2016) Eli Lilly and Company 2D 3D TSV
27261178 32 Novel JAK1-selective benzimidazole inhibitors with enhanced membrane permeability.EBI Bioorg Med Chem Lett 26: 3213-3215 (2016) Konkuk University 2D 3D TSV
27259031 191 Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective, and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (ATM) Kinase.EBI J Med Chem 59: 6281-92 (2016) AstraZeneca 2D 3D TSV
27258622 47 Novel c-Met inhibitory olive secoiridoid semisynthetic analogs for the control of invasive breast cancer.EBI Eur J Med Chem 118: 299-315 (2016) University of Louisiana at Monroe 2D 3D TSV
27256913 28 Discovery of indole inhibitors of chemokine receptor 9 (CCR9).EBI Bioorg Med Chem Lett 26: 3322-3325 (2016) Cubist Pharmaceuticals 2D 3D TSV
27256912 36 Discovery of hydroxyl 1,2-diphenylethanamine analogs as potent cholesterol ester transfer protein inhibitors.EBI Bioorg Med Chem Lett 26: 3278-3281 (2016) Bristol-Myers Squibb Pharmaceutical Research Institute 2D 3D TSV
27256911 8 Synthesis and structure-activity relationship of 2,6-disubstituted pyridine derivatives as inhibitors of ?-amyloid-42 aggregation.EBI Bioorg Med Chem Lett 26: 3330-3335 (2016) AC Immune SA 2D 3D TSV
27255178 3 Synthesis and biological activity of pyrazole analogues of the staurosporine aglycon K252c.EBI Bioorg Med Chem 24: 3116-24 (2016) Universit£ Clermont Auvergne 2D 3D TSV
27255176 111 Development of hydroxy-based sphingosine kinase inhibitors and anti-inflammation in dextran sodium sulfate induced colitis in mice.EBI Bioorg Med Chem 24: 3218-30 (2016) Peking Union Medical College and Chinese Academy of Medical Sciences 2D 3D TSV
27253989 8 A Selective and Slowly Reversible Inhibitor of l-Type Amino Acid Transporter 1 (LAT1) Potentiates Antiproliferative Drug Efficacy in Cancer Cells.EBI J Med Chem 59: 5740-51 (2016) University of Eastern Finland 2D 3D TSV
27253845 128 Monothiocarbamates Strongly Inhibit Carbonic Anhydrases in Vitro and Possess Intraocular Pressure Lowering Activity in an Animal Model of Glaucoma.EBI J Med Chem 59: 5857-67 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27253679 94 Benzylpiperidine-Linked Diarylthiazoles as Potential Anti-Alzheimer's Agents: Synthesis and Biological Evaluation.EBI J Med Chem 59: 5823-46 (2016) The Maharaja Sayajirao University of Baroda 2D 3D TSV
27250740 15 Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase.BDB Biochemistry 55: 3702-7 (2016) University of California Irvine 2D 3D TSV
27246618 73 GSK114: A selective inhibitor for elucidating the biological role of TNNI3K.EBI Bioorg Med Chem Lett 26: 3355-3358 (2016) GlaxoSmithKline 2D 3D TSV
27244485 52 Discovery of New Chemical Entities for Old Targets: Insights on the Lead Optimization of Chromone-Based Monoamine Oxidase B (MAO-B) Inhibitors.EBI J Med Chem 59: 5879-93 (2016) University of Porto 2D 3D TSV
27241692 5 Coumarin carboxylic acids as monocarboxylate transporter 1 inhibitors: In vitro and in vivo studies as potential anticancer agents.EBI Bioorg Med Chem Lett 26: 3282-3286 (2016) University of Minnesota 2D 3D TSV
27240466 2 Novel approaches to map small molecule-target interactions.EBI Bioorg Med Chem 24: 3232-45 (2016) Max Planck Institute of Molecular Physiology 2D 3D TSV
27240464 24 Identification, synthesis and evaluation of SARS-CoV and MERS-CoV 3C-like protease inhibitors.EBI Bioorg Med Chem 24: 3035-3042 (2016) Academia Sinica 2D 3D TSV
27240274 37 A critical review of both the synthesis approach and the receptor profile of the 8-chloro-1-(2',4'-dichlorophenyl)-N-piperidin-1-yl-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide and analogue derivatives.EBI Eur J Med Chem 121: 194-208 (2016) Neuroscienze PharmaNess S.c.a r.l. 2D 3D TSV
27239696 44 Uncoupling the Structure-Activity Relationships of ?2 Adrenergic Receptor Ligands from Membrane Binding.EBI J Med Chem 59: 5780-9 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27238842 26 Synthesis, biological evaluation, and physicochemical property assessment of 4-substituted 2-phenylaminoquinazolines as Mer tyrosine kinase inhibitors.EBI Bioorg Med Chem 24: 3083-3092 (2016) Beijing Institute of Pharmacology & Toxicology 2D 3D TSV
27238841 18 Design, biological evaluation and 3D QSAR studies of novel dioxin-containing triaryl pyrazoline derivatives as potential B-Raf inhibitors.EBI Bioorg Med Chem 24: 3052-3061 (2016) Nanjing University 2D 3D TSV
27236720 18 Natural cholinesterase inhibitors from Myristica cinnamomea King.EBI Bioorg Med Chem Lett 26: 3785-92 (2016) University of Malaya 2D 3D TSV
27236015 60 Synthesis and biological evaluation of novel 4-hydroxytamoxifen analogs as estrogen-related receptor gamma inverse agonists.EBI Eur J Med Chem 120: 338-52 (2016) Daegu-Gyeongbuk Medical Innovation Foundation 2D 3D TSV
27235841 31 Chiral 6-aryl-furo[2,3-d]pyrimidin-4-amines as EGFR inhibitors.EBI Eur J Med Chem 119: 278-99 (2016) Norwegian University of Science and Technology 2D 3D TSV
27235003 10 PXD101 analogs with L-phenylglycine-containing branched cap as histone deacetylase inhibitors.BDB Chem Biol Drug Des 88: 574-84 (2016) Shandong University 2D 3D TSV
27234893 36 Synthesis of 4-(thiazol-2-ylamino)-benzenesulfonamides with carbonic anhydrase I, II and IX inhibitory activity and cytotoxic effects against breast cancer cell lines.EBI Bioorg Med Chem 24: 3043-3051 (2016) Cairo University 2D 3D TSV
27234887 84 Discovery of new [1,4]dioxino[2,3-f]quinazoline-based inhibitors of EGFR including the T790M/L858R mutant.EBI Bioorg Med Chem 24: 2871-2881 (2016) Beijing University of Technology 2D 3D TSV
27234885 31 Evaluation of N-substituent structural variations in opioid receptor profile of LP1.EBI Bioorg Med Chem 24: 2832-42 (2016) University of Catania 2D 3D TSV
27234146 66 Discovery and characterization of a novel series of N-phenylsulfonyl-1H-pyrrole picolinamides as positive allosteric modulators of the metabotropic glutamate receptor 4 (mGlu4).EBI Bioorg Med Chem Lett 26: 2984-7 (2016) Vanderbilt University Medical Center 2D 3D TSV
27232526 63 Tetrahydroisoquinoline-Derived Urea and 2,5-Diketopiperazine Derivatives as Selective Antagonists of the Transient Receptor Potential Melastatin 8 (TRPM8) Channel Receptor and Antiprostate Cancer Agents.EBI J Med Chem 59: 5661-83 (2016) National Research Council 2D 3D TSV
27232055 41 Functional reversal of (-)-Stepholidine analogues by replacement of benzazepine substructure using the ring-expansion strategy.BDB Chem Biol Drug Des 88: 599-607 (2016) Fudan University 2D 3D TSV
27231830 27 Identification of novel acetylcholinesterase inhibitors: Indolopyrazoline derivatives and molecular docking studies.BDB Bioorg Chem 67: 9-17 (2016) AIMST University 2D 3D TSV
27231829 34 New cholinesterase inhibitors for Alzheimer's disease: Structure Activity Studies (SARs) and molecular docking of isoquinolone and azepanone derivatives.BDB Bioorg Chem 67: 1-8 (2016) Universidade de Évora 2D 3D TSV
27229618 30 Novel free fatty acid receptor 1 (GPR40) agonists based on 1,3,4-thiadiazole-2-carboxamide scaffold.EBI Bioorg Med Chem 24: 2954-2963 (2016) Saint Petersburg State University 2D 3D TSV
27228159 2 Lovastatin Analogues from the Soil-Derived Fungus Aspergillus sclerotiorum PSU-RSPG178.EBI J Nat Prod 79: 1500-7 (2016) Mahidol University 2D 3D TSV
27227482 30 Synthesis and screening of triazolopyrimidine scaffold as multi-functional agents for Alzheimer's disease therapies.EBI Eur J Med Chem 119: 260-77 (2016) Jamia Millia Islamia (Central University) 2D 3D TSV
27227380 86 Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development.EBI J Med Chem 59: 5650-60 (2016) Array BioPharma Inc 2D 3D TSV
27227326 156 Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A2A Adenosine Receptor: Prediction from Molecular Modeling.EBI J Med Chem 59: 5922-8 (2016) Julius-Maximilians-Universit£t W£rzburg 2D 3D TSV
27227314 79 Structural and Functional Analysis of the Allosteric Inhibition of IRE1a with ATP-Competitive Ligands.BDB ACS Chem Biol 11: 2195-205 (2016) University of Washington 2D 3D TSV
27226387 15 Biochemical and Cellular Characterization and Inhibitor Discovery of Pseudomonas aeruginosa 15-Lipoxygenase.BDB Biochemistry 55: 3329-40 (2016) University of California Santa Cruz 2D 3D TSV
27224875 46 Structure-Based Design of Potent Nicotinamide Phosphoribosyltransferase Inhibitors with Promising in Vitro and in Vivo Antitumor Activities.EBI J Med Chem 59: 5766-79 (2016) Chinese Academy of Sciences 2D 3D TSV
27224444 14 Development of Chemical Probes for Investigation of Salt-Inducible Kinase Function in Vivo.BDB ACS Chem Biol 11: 2105-11 (2016) Broad Institute 2D 3D TSV
27223253 89 High Affinity Agonists of the Neuropeptide Y (NPY) Y4 Receptor Derived from the C-Terminal Pentapeptide of Human Pancreatic Polypeptide (hPP): Synthesis, Stereochemical Discrimination, and Radiolabeling.EBI J Med Chem 59: 6045-58 (2016) University of Regensburg 2D 3D TSV
27220723 4 Design, synthesis and inhibitory activity against human dihydroorotate dehydrogenase (hDHODH) of 1,3-benzoazole derivatives bearing amide units.EBI Bioorg Med Chem Lett 26: 3064-6 (2016) East China University of Science and Technology 2D 3D TSV
27219867 94 Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.EBI J Med Chem 59: 5391-402 (2016) Genentech 2D 3D TSV
27219676 60 Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.EBI J Med Chem 59: 5911-6 (2016) Chinese Academy of Sciences 2D 3D TSV
27217002 96 Discovery of novel 7-azaindoles as PDK1 inhibitors.EBI Bioorg Med Chem Lett 26: 3073-80 (2016) Merck KGaA 2D 3D TSV
27216999 30 Protective effect of novel substituted nicotine hydrazide analogues against hypoxic brain injury in neonatal rats via inhibition of caspase.EBI Bioorg Med Chem Lett 26: 3195-201 (2016) The Fifth Affiliated Hospital of Guangzhou Medical University 2D 3D TSV
27214510 33 Synthesis and anticholinesterase activity of coumarin-3-carboxamides bearing tryptamine moiety.EBI Eur J Med Chem 121: 40-46 (2016) Islamic Azad University 2D 3D TSV
27214509 1 Synthesis, characterization and antitubercular activities of novel pyrrolyl hydrazones and their Cu-complexes.EBI Eur J Med Chem 121: 21-39 (2016) S.E.T's College of Pharmacy 2D 3D TSV
27214508 43 Straightforward synthesis of 2,4,6-trisubstituted 1,3,5-triazine compounds targeting cysteine cathepsins K and S.EBI Eur J Med Chem 121: 12-20 (2016) CNRS 2D 3D TSV
27214403 37 Structural analysis of human KDM5B guides histone demethylase inhibitor development.BDB Nat Chem Biol 12: 539-45 (2016) University of Oxford 2D 3D TSV
27214401 30 An inhibitor of KDM5 demethylases reduces survival of drug-tolerant cancer cells.BDB Nat Chem Biol 12: 531-8 (2016) Genentech Inc 2D 3D TSV
27214043 18 Design, Synthesis, and Characterization of Cyclic Peptidomimetics of the Inducible Nitric Oxide Synthase Binding Epitope That Disrupt the Protein-Protein Interaction Involving SPRY Domain-Containing Suppressor of Cytokine Signaling Box Protein (SPSB) 2 and Inducible Nitric Oxide Synthase.EBI J Med Chem 59: 5799-809 (2016) Monash University 2D 3D TSV
27213958 5 Imidazopyridine and Pyrazolopiperidine Derivatives as Novel Inhibitors of Serine Palmitoyl Transferase.EBI J Med Chem 59: 5904-10 (2016) Eli Lilly and Company 2D 3D TSV
27213719 7 Design, Synthesis, and Preclinical Evaluation of 4-Substituted-5-methyl-furo[2,3-d]pyrimidines as Microtubule Targeting Agents That Are Effective against Multidrug Resistant Cancer Cells.EBI J Med Chem 59: 5752-65 (2016) Duquesne University 2D 3D TSV
27212067 57 1,4-Diphenalkylpiperidines: A new scaffold for the design of potent inhibitors of the vesicular monoamine transporter-2.EBI Bioorg Med Chem Lett 26: 2997-3000 (2016) University of Kentucky 2D 3D TSV
27212066 5 Conformational analysis of 2-substituted piperazines.EBI Bioorg Med Chem Lett 26: 3010-3 (2016) Retrophin, Inc. 2D 3D TSV
27211244 9 Tasiamide F, a potent inhibitor of cathepsins D and E from a marine cyanobacterium.EBI Bioorg Med Chem 24: 3276-82 (2016) University of Florida 2D 3D TSV
27210433 10 Structure-based discovery of novel 4,5,6-trisubstituted pyrimidines as potent covalent Bruton's tyrosine kinase inhibitors.EBI Bioorg Med Chem Lett 26: 3052-9 (2016) China Pharmaceutical University 2D 3D TSV
27209562 6 Synthesis of novel 17-(4'-formyl)pyrazolylandrosta-5,16-dienes and their derivatives as potent 17a-hydroxylase/C17,20-lyase inhibitors or antiproliferative agents depending on the substitution pattern of the heteroring.EBI Eur J Med Chem 120: 284-95 (2016) University of Szeged 2D 3D TSV
27209235 8 Design and synthesis of novel benzoxazole analogs as Aurora B kinase inhibitors.EBI Bioorg Med Chem Lett 26: 3067-72 (2016) Sookmyung Women's University 2D 3D TSV
27206529 25 Metronidazole containing pyrazole derivatives potently inhibit tyrosyl-tRNA synthetase: design, synthesis, and biological evaluation.BDB Chem Biol Drug Des 88: 592-8 (2016) Nanjing University 2D 3D TSV
27200176 22 Allosteric Glutaminase Inhibitors Based on a 1,4-Di(5-amino-1,3,4-thiadiazol-2-yl)butane Scaffold.EBI ACS Med Chem Lett 7: 520-4 (2016) Johns Hopkins University 2D 3D TSV
27194201 164 Use of Osmotic Pumps to Establish the Pharmacokinetic-Pharmacodynamic Relationship and Define Desirable Human Performance Characteristics for Aggrecanase Inhibitors.EBI J Med Chem 59: 5810-22 (2016) Eli Lilly and Company 2D 3D TSV
27191615 63 2,3,4-Trihydroxybenzyl-hydrazide analogues as novel potent coxsackievirus B3 3C protease inhibitors.EBI Eur J Med Chem 120: 202-16 (2016) Gwangju Institute of Science and Technology (GIST) 2D 3D TSV
27191614 4 The therapeutic voyage of pyrazole and its analogs: A review.EBI Eur J Med Chem 120: 170-201 (2016) Jamia Hamdard 2D 3D TSV
27191386 13 Targeting the Motion of Shikimate Kinase: Development of Competitive Inhibitors that Stabilize an Inactive Open Conformation of the Enzyme.EBI J Med Chem 59: 5471-87 (2016) Universidade de Santiago de Compostela 2D 3D TSV
27190605 77 Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).EBI ACS Med Chem Lett 7: 531-6 (2016) Constellation Pharmaceuticals 2D 3D TSV
27190604 26 Discovery of Potent, Orally Bioavailable Inhibitors of Human Cytomegalovirus.EBI ACS Med Chem Lett 7: 525-30 (2016) Boehringer Ingelheim (Canada) Ltd 2D 3D TSV
27190603 73 Utilization of Structure-Based Design to Identify Novel, Irreversible Inhibitors of EGFR Harboring the T790M Mutation.EBI ACS Med Chem Lett 7: 514-9 (2016) AstraZeneca 2D 3D TSV
27190602 24 Structure-Based Design of 1,4-Dibenzoylpiperazines as ?-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction Inhibitors.EBI ACS Med Chem Lett 7: 508-13 (2016) University of Utah 2D 3D TSV
27190601 71 Structure-Activity Relationship Studies of Isomeric 2,4-Diaminoquinazolines onß-Amyloid Aggregation Kinetics.EBI ACS Med Chem Lett 7: 502-7 (2016) University of Waterloo 2D 3D TSV
27190600 48 Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.EBI ACS Med Chem Lett 7: 498-501 (2016) Merck Research Laboratories 2D 3D TSV
27190599 9 Identification of a Potent and Selective GPR4 Antagonist as a Drug Lead for the Treatment of Myocardial Infarction.EBI ACS Med Chem Lett 7: 493-7 (2016) Hokkaido University 2D 3D TSV
27190598 26 Structural Requirements and Docking Analysis of Amidine-Based Sphingosine Kinase 1 Inhibitors Containing Oxadiazoles.EBI ACS Med Chem Lett 7: 487-92 (2016) University of Virginia 2D 3D TSV
27190596 53 Discovery of a Highly Potent and Selective Indenoindolone Type 1 Pan-FLT3 Inhibitor.EBI ACS Med Chem Lett 7: 476-81 (2016) Harvard Medical School 2D 3D TSV
27190595 70 Design, Synthesis, and Evaluation of Donepezil-Like Compounds as AChE and BACE-1 Inhibitors.EBI ACS Med Chem Lett 7: 470-5 (2016) Universit£ degli Studi della Magna Gr£cia Viale Europa 2D 3D TSV
27190594 2 Discovery of IWP-051, a Novel Orally Bioavailable sGC Stimulator with Once-Daily Dosing Potential in Humans.EBI ACS Med Chem Lett 7: 465-9 (2016) Ironwood Pharmaceuticals, Inc. 2D 3D TSV
27190593 37 Functionalized N,N-Diphenylamines as Potent and Selective EPAC2 Inhibitors.EBI ACS Med Chem Lett 7: 460-4 (2016) University of Texas Medical Branch 2D 3D TSV
27190592 24 Discovery of a Selective Series of Inhibitors of Plasmodium falciparum HDACs.EBI ACS Med Chem Lett 7: 454-9 (2016) IRBM Science Park 2D 3D TSV
27190590 11 Inhibitors of Renal Outer Medullary Potassium Channel.EBI ACS Med Chem Lett 7: 447-8 (2016) Temple University 2D 3D TSV
27189888 11 Optimization of the phenylurea moiety in a phosphoinositide 3-kinase (PI3K) inhibitor to improve water solubility and the PK profile by introducing a solubilizing group and ortho substituents.EBI Bioorg Med Chem 24: 2897-2906 (2016) Chugai Pharmaceutical Co. Ltd 2D 3D TSV
27189886 6 Recent advances in the discovery and development of antibacterial agents targeting the cell-division protein FtsZ.EBI Bioorg Med Chem 24: 6354-6369 (2016) Stony Brook University 2D 3D TSV
27189675 38 The SAR of brain penetration for a series of heteroaryl urea FAAH inhibitors.EBI Bioorg Med Chem Lett 26: 3109-14 (2016) Janssen Pharmaceutical Companies of Johnson & Johnson L.L.C. 2D 3D TSV
27189674 84 RETRACTED: Design, synthesis, structure-activity relationship and kinase inhibitory activity of substituted 3-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ones.EBI Bioorg Med Chem Lett 26: 3093-7 (2016) Beni-Suef University 2D 3D TSV
27187871 24 Thiolactomycin-Based Inhibitors of Bacterial ?-Ketoacyl-ACP Synthases with in Vivo Activity.EBI J Med Chem 59: 5377-90 (2016) Colorado State University 2D 3D TSV
27187866 12 Design, synthesis, anticoagulant activity evaluation and molecular docking studies of a class of N-ethyl dabigatran derivatives.EBI Eur J Med Chem 120: 148-59 (2016) Shanghai Institute of Technology 2D 3D TSV
27187860 18 Structural modifications at the 6-position of thieno[2,3-d]pyrimidines and their effects on potency at FLT3 for treatment of acute myeloid leukemia.EBI Eur J Med Chem 120: 74-85 (2016) Yonsei University 2D 3D TSV
27187857 17 Synthesis and biological evaluation of 4-(2-fluorophenoxy)-3,3'-bipyridine derivatives as potential c-met inhibitors.EBI Eur J Med Chem 120: 37-50 (2016) Shenyang Pharmaceutical University 2D 3D TSV
27187856 43 Design, synthesis and biological evaluation of novel EGFR/HER2 dual inhibitors bearing a oxazolo[4,5-g]quinazolin-2(1H)-one scaffold.EBI Eur J Med Chem 120: 26-36 (2016) China Pharmaceutical University 2D 3D TSV
27187609 37 Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.EBI J Med Chem 59: 4711-23 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27186676 186 Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.EBI J Med Chem 59: 5488-504 (2016) West China Hospital of Sichuan University 2D 3D TSV
27185330 60 Discovery and optimization of a novel series of highly CNS penetrant M4 PAMs based on a 5,6-dimethyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine core.EBI Bioorg Med Chem Lett 26: 3029-33 (2016) Vanderbilt University Medical Center 2D 3D TSV
27185329 15 Design and synthesis of novel hydroxypyridinone derivatives as potential tyrosinase inhibitors.EBI Bioorg Med Chem Lett 26: 3103-8 (2016) Zhejiang Gongshang University 2D 3D TSV
27185013 10 Synthesis and evaluation of raloxifene derivatives as a selective estrogen receptor down-regulator.EBI Bioorg Med Chem 24: 2914-2919 (2016) National Institute of Health Sciences 2D 3D TSV
27185012 8 Design, synthesis and biological evaluation of novel tetrahydroisoquinoline quaternary derivatives as peripheral¿-opioid receptor agonists.EBI Bioorg Med Chem 24: 2964-2970 (2016) China Pharmaceutical University 2D 3D TSV
27184767 154 GroEL/ES inhibitors as potential antibiotics.EBI Bioorg Med Chem Lett 26: 3127-3134 (2016) Indiana University 2D 3D TSV
27184766 5 Synthesis, antitumor evaluation and molecular docking studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.EBI Bioorg Med Chem Lett 26: 3042-7 (2016) Taizhou Vocational & Technical College 2D 3D TSV
27184103 2 Discovery of a novel covalent non-ß-lactam inhibitor of the metallo-ß-lactamase NDM-1.EBI Bioorg Med Chem 24: 2947-2953 (2016) UiT The Arctic University of Norway 2D 3D TSV
27181575 2 Discovery of 1-((2R,4aR,6R,7R,7aR)-2-Isopropoxy-2-oxidodihydro-4H,6H-spiro[furo[3,2-d][1,3,2]dioxaphosphinine-7,2'-oxetan]-6-yl)pyrimidine-2,4(1H,3H)-dione (JNJ-54257099), a 3'-5'-Cyclic Phosphate Ester Prodrug of 2'-Deoxy-2'-Spirooxetane Uridine Triphosphate Useful for HCV Inhibition.EBI J Med Chem 59: 5790-8 (2016) Janssen Infectious Diseases - Diagnostics BVBA 2D 3D TSV
27178386 1 Drug discovery strategies to outer membrane targets in Gram-negative pathogens.EBI Bioorg Med Chem 24: 6320-6331 (2016) AstraZeneca 2D 3D TSV
27178385 10 2-(Thienothiazolylimino)-1,3-thiazolidin-4-ones inhibit cell division cycle 25 A phosphatase.EBI Bioorg Med Chem 24: 2920-2928 (2016) Universit£ de Lorraine 2D 3D TSV
27177826 2 Synergistic potentiation of (-)-lomaiviticin A cytotoxicity by the ATR inhibitor VE-821.EBI Bioorg Med Chem Lett 26: 3122-6 (2016) Yale University 2D 3D TSV
27176944 26 Design, synthesis and evaluation of 6-aryl-indenoisoquinolone derivatives dual targeting ERa and VEGFR-2 as anti-breast cancer agents.EBI Eur J Med Chem 118: 328-39 (2016) China Pharmaceutical University 2D 3D TSV
27173802 2 Sequential one-pot synthesis of bis(indolyl)glyoxylamides: Evaluation of antibacterial and anticancer activities.EBI Bioorg Med Chem Lett 26: 3167-71 (2016) Birla Institute of Technology 2D 3D TSV
27173801 29 Further optimization of the M1 PAM VU0453595: Discovery of novel heterobicyclic core motifs with improved CNS penetration.EBI Bioorg Med Chem Lett 26: 3822-5 (2016) Vanderbilt University Medical Center 2D 3D TSV
27173800 13 Identification of quinones as novel PIM1 kinase inhibitors.EBI Bioorg Med Chem Lett 26: 3187-91 (2016) Xavier University of Louisiana 2D 3D TSV
27173799 97 Synthesis, structure-activity relationships, and biological evaluation of a series of benzamides as potential multireceptor antipsychotics.EBI Bioorg Med Chem Lett 26: 3141-7 (2016) Shanghai Institute of Materia Medica 2D 3D TSV
27173797 3 Identification of novel aminopiperidine derivatives for antibacterial activity against Gram-positive bacteria.EBI Bioorg Med Chem Lett 26: 3148-52 (2016) Research Laboratories ILDONG Pharmaceutical Co. Ltd 2D 3D TSV
27172398 20 An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition, and Protein X-ray Structures of Psammaplin C.EBI J Med Chem 59: 5462-70 (2016) Griffith University 2D 3D TSV
27172319 5 Design, Synthesis, and Biological Evaluation of 1-Methyl-1,4-dihydroindeno[1,2-c]pyrazole Analogues as Potential Anticancer Agents Targeting Tubulin Colchicine Binding Site.EBI J Med Chem 59: 5341-55 (2016) Shandong University 2D 3D TSV
27171036 164 Cyclin Dependent Kinase 9 Inhibitors for Cancer Therapy.EBI J Med Chem 59: 8667-8684 (2016) University of Nebraska Medical Center 2D 3D TSV
27167608 25 Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.EBI J Med Chem 59: 5356-67 (2016) Astex Pharmaceuticals 2D 3D TSV
27167503 17 Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.EBI J Med Chem 59: 5555-61 (2016) University of Z£rich 2D 3D TSV
27167326 37 Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.EBI J Med Chem 59: 5520-41 (2016) Shanghai Chempartner Inc. 2D 3D TSV
27167096 54 Peramivir Phosphonate Derivatives as Influenza Neuraminidase Inhibitors.EBI J Med Chem 59: 5297-310 (2016) National Taiwan University 2D 3D TSV
27166574 52 Pyrazolylbenzo[d]imidazoles as new potent and selective inhibitors of carbonic anhydrase isoforms hCA IX and XII.EBI Bioorg Med Chem 24: 2907-2913 (2016) Kurukshetra University 2D 3D TSV
27166573 24 Molecular design, synthesis and anticoagulant activity evaluation of fluorinated dabigatran analogues.EBI Bioorg Med Chem 24: 2739-53 (2016) Shanghai Institute of Technology 2D 3D TSV
27165692 34 Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening.EBI J Med Chem 59: 5542-54 (2016) UiT The Arctic University of Norway 2D 3D TSV
27163581 110 Structure-activity relationships of 2-arylquinazolin-4-ones as highly selective and potent inhibitors of the tankyrases.EBI Eur J Med Chem 118: 316-27 (2016) University of Bath 2D 3D TSV
27162124 2 On the vasoprotective mechanisms underlying novelß-phosphorylated nitrones: Focus on free radical characterization, scavenging and NO-donation in a biological model of oxidative stress.EBI Eur J Med Chem 119: 197-217 (2016) Aix-Marseille Universit£ 2D 3D TSV
27161878 83 Exploring the 2- and 5-positions of the pyrazolo[4,3-d]pyrimidin-7-amino scaffold to target human A1 and A2A adenosine receptors.EBI Bioorg Med Chem 24: 2794-808 (2016) Universit£ degli Studi di Firenze 2D 3D TSV
27161876 41 Design, synthesis, structure-activity relationships, and docking studies of pyrazole-containing derivatives as a novel series of potent glucagon receptor antagonists.EBI Bioorg Med Chem 24: 2852-63 (2016) Shanghai Institute of Materia Medica 2D 3D TSV
27161804 28 Synthesis and biological characterization of 3-(imidazol-1-ylmethyl)piperidine sulfonamides as aromatase inhibitors.EBI Bioorg Med Chem Lett 26: 3192-4 (2016) University of Chieti 'G. d'Annunzio' 2D 3D TSV
27160055 76 Synthesis and inhibitory evaluation of 3-linked imipramines for the exploration of the S2 site of the human serotonin transporter.EBI Bioorg Med Chem 24: 2725-38 (2016) Aarhus University 2D 3D TSV
27160054 4 Exploring new chemical functionalities to improve aromatase inhibition of steroids.EBI Bioorg Med Chem 24: 2823-31 (2016) University of Coimbra 2D 3D TSV
27160052 19 Identification of selective covalent inhibitors of platelet activating factor acetylhydrolase 1B2 from the screening of an oxadiazolone-capped peptoid-azapeptoid hybrid library.EBI Bioorg Med Chem 24: 3953-3963 (2016) Shiv Nadar University 2D 3D TSV
27159637 8 Partial Activation and Inhibition of TRPV1 Channels by Evodiamine and Rutaecarpine, Two Major Components of the Fruits of Evodia rutaecarpa.EBI J Nat Prod 79: 1225-30 (2016) TBA 2D 3D TSV
27158142 36 Development of novel proteasome inhibitors based on phthalazinone scaffold.EBI Bioorg Med Chem Lett 26: 2801-2805 (2016) Peking University Health Science Center 2D 3D TSV
27158141 11 Application of virtual screening to the discovery of novel nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with potential for the treatment of cancer and axonopathies.EBI Bioorg Med Chem Lett 26: 2920-2926 (2016) Charles River Laboratories 2D 3D TSV
27156775 10 Potential pancreatic lipase inhibitory activity of phenolic constituents from the root bark of Morus alba L.EBI Bioorg Med Chem Lett 26: 2788-2794 (2016) Catholic University of Daegu 2D 3D TSV
27156769 12 Synthesis of benzothiadiazine derivatives exhibiting dual activity as aldose reductase inhibitors and antioxidant agents.EBI Bioorg Med Chem Lett 26: 2880-2885 (2016) Beijing Institute of Technology 2D 3D TSV
27156768 18 Irregularities in enzyme assays: The case of macrophage migration inhibitory factor.EBI Bioorg Med Chem Lett 26: 2764-2767 (2016) Yale University 2D 3D TSV
27156565 34 Rigidity versus Flexibility: Is This an Issue ins1 Receptor Ligand Affinity and Activity?EBI J Med Chem 59: 5505-19 (2016) University of M£nster 2D 3D TSV
27156192 25 Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP).EBI Bioorg Med Chem 24: 2707-15 (2016) Virginia Commonwealth University 2D 3D TSV
27155900 60 Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.EBI Bioorg Med Chem Lett 26: 2774-2778 (2016) Takeda California Inc 2D 3D TSV
27155899 30 Design and synthesis of N-(4-aminopyridin-2-yl)amides as B-Raf(V600E) inhibitors.EBI Bioorg Med Chem Lett 26: 2760-2763 (2016) Jilin University 2D 3D TSV
27155760 1 New Atglistatin closely related analogues: Synthesis and structure-activity relationship towards adipose triglyceride lipase inhibition.EBI Eur J Med Chem 118: 290-8 (2016) Universit£ de Moncton 2D 3D TSV
27155563 5 Isocoumarins, miraculous natural products blessed with diverse pharmacological activities.EBI Eur J Med Chem 116: 290-317 (2016) Quaid-i-Azam University 2D 3D TSV
27155470 4 Discovery of a sulfamate-based steroid sulfatase inhibitor with intrinsic selective estrogen receptor modulator properties.EBI Eur J Med Chem 119: 169-82 (2016) CHU de Qu£bec - Research Center (CHUL, T4) 2D 3D TSV
27155469 8 Recent developments of C-4 substituted coumarin derivatives as anticancer agents.EBI Eur J Med Chem 119: 141-68 (2016) Central University of Punjab 2D 3D TSV
27155466 12 Discovery of a novel 6,7-disubstituted-4-(2-fluorophenoxy)quinolines bearing 1,2,3-triazole-4-carboxamide moiety as potent c-Met kinase inhibitors.EBI Eur J Med Chem 119: 96-108 (2016) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
27155464 35 Part-1: Design, synthesis and biological evaluation of novel bromo-pyrimidine analogs as tyrosine kinase inhibitors.EBI Eur J Med Chem 119: 70-82 (2016) Rallis India Limited 2D 3D TSV
27153347 53 How much successful are the medicinal chemists in modulation of SIRT1: A critical review.EBI Eur J Med Chem 119: 45-69 (2016) Guru Jambheshwar University of Science and Technology 2D 3D TSV
27149641 5 Synthesis, Evaluation, and Mechanism Study of Novel Indole-Chalcone Derivatives Exerting Effective Antitumor Activity Through Microtubule Destabilization in Vitro and in Vivo.EBI J Med Chem 59: 5264-83 (2016) Sun Yat-sen University 2D 3D TSV
27148793 112 Synthesis and Biological Evaluation of 4-Anilino-quinazolines and -quinolines as Inhibitors of Breast Cancer Resistance Protein (ABCG2).EBI J Med Chem 59: 5449-61 (2016) University of Bonn 2D 3D TSV
27148755 75 Effects of N-Substitutions on the Tetrahydroquinoline (THQ) Core of Mixed-Efficacyµ-Opioid Receptor (MOR)/d-Opioid Receptor (DOR) Ligands.EBI J Med Chem 59: 4985-98 (2016) University of Michigan 2D 3D TSV
27146606 67 Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors.EBI Bioorg Med Chem Lett 26: 2855-2860 (2016) Karos Pharmaceuticals 2D 3D TSV
27145071 37 2-(3-Methoxyphenyl)quinazoline Derivatives: A New Class of Direct Constitutive Androstane Receptor (CAR) Agonists.EBI J Med Chem 59: 4601-10 (2016) Palacky University in Olomouc 2D 3D TSV
27144971 60 PEGylated Bis-Sulfonamide Carbonic Anhydrase Inhibitors Can Efficiently Control the Growth of Several Carbonic Anhydrase IX-Expressing Carcinomas.EBI J Med Chem 59: 5077-88 (2016) Temple University School of Pharmacy 2D 3D TSV
27144831 149 Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.EBI J Med Chem 59: 4948-64 (2016) ARIAD Pharmaceuticals Inc 2D 3D TSV
27143133 2 Design, synthesis, and biological evaluation of new arylamide derivatives possessing sulfonate or sulfamate moieties as steroid sulfatase enzyme inhibitors.EBI Bioorg Med Chem 24: 2762-7 (2016) University of Sharjah 2D 3D TSV
27142786 11 Eucarobustols A-I, Conjugates of Sesquiterpenoids and Acylphloroglucinols from Eucalyptus robusta.EBI J Nat Prod 79: 1365-72 (2016) Chinese Academy of Sciences 2D 3D TSV
27142754 2 Design, synthesis and in vitro biological evaluation of a small cyclic peptide as inhibitor of vascular endothelial growth factor binding to neuropilin-1.EBI Bioorg Med Chem Lett 26: 2843-2846 (2016) University of Warsaw 2D 3D TSV
27142751 22 Targeting epigenetic reader and eraser: Rational design, synthesis and in vitro evaluation of dimethylisoxazoles derivatives as BRD4/HDAC dual inhibitors.EBI Bioorg Med Chem Lett 26: 2931-2935 (2016) China Pharmaceutical University 2D 3D TSV
27140727 8 Synthesis of 2-acylated and sulfonated 4-hydroxycoumarins: In vitro urease inhibition and molecular docking studies.BDB Bioorg Chem 66: 111-6 (2016) COMSATS Institute of Information Technology 2D 3D TSV
27140653 2 Characterization of Emodin as a Therapeutic Agent for Diabetic Cataract.EBI J Nat Prod 79: 1439-44 (2016) University of Colorado 2D 3D TSV
27140429 8 Screening and Biological Effects of Marine Pyrroloiminoquinone Alkaloids: Potential Inhibitors of the HIF-1a/p300 Interaction.EBI J Nat Prod 79: 1267-75 (2016) National Cancer Institute-Frederick 2D 3D TSV
27140209 18 Urotensin II((4-11)) Azasulfuryl Peptides: Synthesis and Biological Activity.EBI J Med Chem 59: 4740-52 (2016) Universit£ de Montr£al 2D 3D TSV
27139780 42 Discovery of Benzocycloalkane Derivatives Efficiently Blocking Bacterial Virulence for the Treatment of Methicillin-Resistant S. aureus (MRSA) Infections by Targeting Diapophytoene Desaturase (CrtN).EBI J Med Chem 59: 4831-48 (2016) East China University of Science and Technology 2D 3D TSV
27138345 3 Synthesis, Structural Elucidation, and Biological Evaluation of NSC12, an Orally Available Fibroblast Growth Factor (FGF) Ligand Trap for the Treatment of FGF-Dependent Lung Tumors.EBI J Med Chem 59: 4651-63 (2016) Universit£ degli Studi di Parma 2D 3D TSV
27137360 100 Novel sulfonamide bearing coumarin scaffolds as selective inhibitors of tumor associated carbonic anhydrase isoforms IX and XII.EBI Bioorg Med Chem 24: 2882-2886 (2016) Kurukshetra University 2D 3D TSV
27137359 18 Design, synthesis and preliminary biological evaluation of 4-aminopyrazole derivatives as novel and potent JAKs inhibitors.EBI Bioorg Med Chem 24: 2660-72 (2016) Shandong University 2D 3D TSV
27136719 30 Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2.EBI Bioorg Med Chem Lett 26: 2779-2783 (2016) Takeda California Inc 2D 3D TSV
27136302 52 Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.BDB Biochemistry 55: 2992-3006 (2016) University of Würzburg 2D 3D TSV
27135371 26 (E)-3-Heteroarylidenechroman-4-ones as potent and selective monoamine oxidase-B inhibitors.EBI Eur J Med Chem 117: 292-300 (2016) Universit£ di Roma 2D 3D TSV
27135370 4 Combined inhibition of the EGFR/AKT pathways by a novel conjugate of quinazoline with isothiocyanate.EBI Eur J Med Chem 117: 283-91 (2016) Alma Mater Studiorum-University of Bologna 2D 3D TSV
27133596 20 State of affairs: Design and structure-activity relationships of reversible P2Y12 receptor antagonists.EBI Bioorg Med Chem Lett 26: 2739-2754 (2016) Galecto Biotech 2D 3D TSV
27133595 12 Anti-gout nor-oleanane triterpenoids from the leaves of Stauntonia brachyanthera.EBI Bioorg Med Chem Lett 26: 2874-2879 (2016) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
27133594 6 Piperidine derivatives as nonprostanoid IP receptor agonists 2.EBI Bioorg Med Chem Lett 26: 2886-2889 (2016) Toray Industries Inc 2D 3D TSV
27133481 30 Synthesis and optimization of N-heterocyclic pyridinones as catechol-O-methyltransferase (COMT) inhibitors.EBI Bioorg Med Chem Lett 26: 2952-2956 (2016) Merck & Co. 2D 3D TSV
27132867 154 Structure-guided development of dualß2 adrenergic/dopamine D2 receptor agonists.EBI Bioorg Med Chem 24: 2641-53 (2016) Friedrich-Alexander University 2D 3D TSV
27132165 29 Design, synthesis, anti-tumor activity, and molecular modeling of quinazoline and pyrido[2,3-d]pyrimidine derivatives targeting epidermal growth factor receptor.EBI Eur J Med Chem 118: 276-89 (2016) Southern Medical University 2D 3D TSV
27131990 59 Discovery of 3-aminopicolinamides as metabotropic glutamate receptor subtype 4 (mGlu4) positive allosteric modulator warheads engendering CNS exposure and in vivo efficacy.EBI Bioorg Med Chem Lett 26: 2915-2919 (2016) Vanderbilt University Medical Center 2D 3D TSV
27131639 26 Discovery of 5-(methylthio)pyrimidine derivatives as L858R/T790M mutant selective epidermal growth factor receptor (EGFR) inhibitors.EBI Bioorg Med Chem 24: 2673-80 (2016) Fudan University 2D 3D TSV
27131621 5 New applications for known drugs: Human glycogen synthase kinase 3 inhibitors as modulators of Aspergillus fumigatus growth.EBI Eur J Med Chem 116: 281-289 (2016) Centro de Investigaciones Biologicas (CIB, CSIC) 2D 3D TSV
27131067 24 Synthesis of new thiazolo-celecoxib analogues as dual cyclooxygenase-2/15-lipoxygenase inhibitors: Determination of regio-specific different pyrazole cyclization by 2D NMR.EBI Eur J Med Chem 118: 250-8 (2016) Beni-Suef University 2D 3D TSV
27131066 36 An orally available tyrosine kinase ALK and RET dual inhibitor bearing the tetracyclic benzo[b]carbazolone core.EBI Eur J Med Chem 118: 244-9 (2016) Chinese Academy of Sciences 2D 3D TSV
27131065 26 Design and synthesis of novel bicalutamide and enzalutamide derivatives as antiproliferative agents for the treatment of prostate cancer.EBI Eur J Med Chem 118: 230-43 (2016) School of Pharmacy and Pharmaceutical Sciences 2D 3D TSV
27131064 22 Synthesis and bioevaluation of novel benzodipyranone derivatives as P-glycoprotein inhibitors for multidrug resistance reversal agents.EBI Eur J Med Chem 118: 219-29 (2016) China Medical University 2D 3D TSV
27130359 55 Design, synthesis and evaluation of pyrrolo[2,3-d]pyrimidine-phenylamide hybrids as potent Janus kinase 2 inhibitors.EBI Bioorg Med Chem Lett 26: 2936-2941 (2016) China Pharmaceutical University 2D 3D TSV
27130358 67 Piperidinyl thiazole isoxazolines: A new series of highly potent, slowly reversible FAAH inhibitors with analgesic properties.EBI Bioorg Med Chem Lett 26: 2965-2973 (2016) E.I. Du Pont de Nemours and Company, Inc. 2D 3D TSV
27128978 8 Inhibitor Discovery for the Human GLUT1 from Homology Modeling and Virtual Screening.BDB ACS Chem Biol 11: 1908-16 (2016) Icahn School of Medicine at Mount Sinai 2D 3D TSV
27128689 28 Deazaflavin Inhibitors of Tyrosyl-DNA Phosphodiesterase 2 (TDP2) Specific for the Human Enzyme and Active against Cellular TDP2.BDB ACS Chem Biol 11: 1925-33 (2016) National Institutes of Health 2D 3D TSV
27128528 42 Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects.BDB ACS Chem Biol 11: 1952-63 (2016) Harvard Medical School 2D 3D TSV
27128184 13 Design, synthesis and biological evaluation of PSMA/hepsin-targeted heterobivalent ligands.EBI Eur J Med Chem 118: 208-218 (2016) Korea University 2D 3D TSV
27128182 15 Potent anticholinesterasic and neuroprotective pyranotacrines as inhibitors of beta-amyloid aggregation, oxidative stress and tau-phosphorylation for Alzheimer's disease.EBI Eur J Med Chem 118: 178-92 (2016) University Complutense Madrid (UCM) 2D 3D TSV
27128181 9 Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.EBI Eur J Med Chem 118: 170-7 (2016) Universit£ Clermont Auvergne 2D 3D TSV
27128178 9 1'-Homonucleosides and their structural analogues: A review.EBI Eur J Med Chem 118: 121-42 (2016) Medical University of Lodz 2D 3D TSV
27124340 10 5'-Substituted Amiloride Derivatives as Allosteric Modulators Binding in the Sodium Ion Pocket of the Adenosine A2A Receptor.EBI J Med Chem 59: 4769-77 (2016) Leiden University 2D 3D TSV
27123901 7 Locking PDK1 in DFG-out conformation through 2-oxo-indole containing molecules: Another tools to fight glioblastoma.EBI Eur J Med Chem 118: 47-63 (2016) University of Pisa 2D 3D TSV
27123900 17 Discovery of novel, high potent, ABC type PTP1B inhibitors with TCPTP selectivity and cellular activity.EBI Eur J Med Chem 118: 27-33 (2016) Qilu University of Technology 2D 3D TSV
27120798 3 Bioactive Dihydro-ß-agarofuran Sesquiterpenoids from the Australian Rainforest Plant Maytenus bilocularis.EBI J Nat Prod 79: 1445-53 (2016) Griffith University 2D 3D TSV
27120693 2 An Advanced Tool To Interrogate BRD9.EBI J Med Chem 59: 4459-61 (2016) Moffitt Cancer Center 2D 3D TSV
27120257 8 Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.EBI J Med Chem 59: 4790-9 (2016) University of California 2D 3D TSV
27119979 40 Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of HSP70.EBI J Med Chem 59: 4625-36 (2016) The Institute of Cancer Research 2D 3D TSV
27119626 18 Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.EBI J Med Chem 59: 5095-101 (2016) University of Cambridge 2D 3D TSV
27117691 85 3D-QSAR-aided design, synthesis, in vitro and in vivo evaluation of dipeptidyl boronic acid proteasome inhibitors and mechanism studies.EBI Bioorg Med Chem 24: 2576-88 (2016) Nanjing Forestry University 2D 3D TSV
27117431 1 The discovery and the structural basis of an imidazo[4,5-b]pyridine-based p21-activated kinase 4 inhibitor.EBI Bioorg Med Chem Lett 26: 2580-3 (2016) Soongsil University 2D 3D TSV
27117428 50 1-Sulfonyl-6-Piperazinyl-7-Azaindoles as potent and pseudo-selective 5-HT6 receptor antagonists.EBI Bioorg Med Chem Lett 26: 2610-5 (2016) Selvita S.A. 2D 3D TSV
27117427 77 Design, synthesis and biological evaluation of pyrazolylaminoquinazoline derivatives as highly potent pan-fibroblast growth factor receptor inhibitors.EBI Bioorg Med Chem Lett 26: 2594-9 (2016) Chinese Academy of Sciences (CAS) 2D 3D TSV
27117424 7 Design, synthesis and biological evaluation of potent FAAH inhibitors.EBI Bioorg Med Chem Lett 26: 2701-5 (2016) Univ. Lille 2D 3D TSV
27117263 51 Discovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKC¿ inhibitors.EBI Bioorg Med Chem 24: 2466-75 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27117261 31 Amine-free melanin-concentrating hormone receptor 1 antagonists: Novel non-basic 1-(2H-indazole-5-yl)pyridin-2(1H)-one derivatives and mitigation of mutagenicity in Ames test.EBI Bioorg Med Chem 24: 2504-18 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27116709 28 Structure-based design and synthesis of small molecular inhibitors disturbing the interaction of MLL1-WDR5.EBI Eur J Med Chem 118: 1-8 (2016) China Pharmaceutical University 2D 3D TSV
27115835 85 Rapid Discovery and Structure-Activity Relationships of Pyrazolopyrimidines That Potently Suppress Breast Cancer Cell Growth via SRC Kinase Inhibition with Exceptional Selectivity over ABL Kinase.EBI J Med Chem 59: 4697-710 (2016) University of Edinburgh 2D 3D TSV
27115555 6 Identification of a Chemical Probe for Family VIII Bromodomains through Optimization of a Fragment Hit.EBI J Med Chem 59: 4800-11 (2016) Pfizer Inc 2D 3D TSV
27113261 12 2-Prenylated m-dimethoxybenzenes as potent inhibitors of 15-lipo-oxygenase: inhibitory mechanism and SAR studies.BDB Chem Biol Drug Des 88: 460-9 (2016) Ferdowsi University of Mashhad 2D 3D TSV
27113097 7 Design, synthesis, and biological characterization of tamibarotene analogs as anticancer agents.BDB Chem Biol Drug Des 88: 542-55 (2016) Shandong University 2D 3D TSV
27112452 23 Identification of small-molecule compounds targeting the dishevelled PDZ domain by virtual screening and binding studies.EBI Bioorg Med Chem 24: 3259-66 (2016) Yonsei University 2D 3D TSV
27112451 16 1,6-Bis[(benzyloxy)methyl]uracil derivatives-Novel antivirals with activity against HIV-1 and influenza H1N1 virus.EBI Bioorg Med Chem 24: 2476-85 (2016) Volgograd State Medical University 2D 3D TSV
27112450 52 Substituted quinolines as noncovalent proteasome inhibitors.EBI Bioorg Med Chem 24: 2441-50 (2016) Michigan State University 2D 3D TSV
27112449 55 Amine-free melanin-concentrating hormone receptor 1 antagonists: Novel 1-(1H-benzimidazol-6-yl)pyridin-2(1H)-one derivatives and design to avoid CYP3A4 time-dependent inhibition.EBI Bioorg Med Chem 24: 2486-503 (2016) Takeda Pharmaceutical Co., Ltd 2D 3D TSV
27112448 3 Quinazolines and quinazolinones as ubiquitous structural fragments in medicinal chemistry: An update on the development of synthetic methods and pharmacological diversification.EBI Bioorg Med Chem 24: 2361-81 (2016) Quaid-i-Azam University 2D 3D TSV
27110680 4 A PHGDH inhibitor reveals coordination of serine synthesis and one-carbon unit fate.BDB Nat Chem Biol 12: 452-8 (2016) Whitehead Institute for Biomedical Research 2D 3D TSV
27109867 48 The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.EBI J Med Chem 59: 4867-80 (2016) GlaxoSmithKline 2D 3D TSV
27108399 19 Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.EBI Bioorg Med Chem 24: 2519-29 (2016) University of Tartu 2D 3D TSV
27107947 30 Optimization of amide-based EP3 receptor antagonists.EBI Bioorg Med Chem Lett 26: 2670-5 (2016) Pfizer Inc 2D 3D TSV
27106711 87 Discovery and structure activity relationship study of novel indazole amide inhibitors for extracellular signal-regulated kinase1/2 (ERK1/2).EBI Bioorg Med Chem Lett 26: 2600-4 (2016) Green Valley Research Institute 2D 3D TSV
27106710 3 LAT-1 activity of meta-substituted phenylalanine and tyrosine analogs.EBI Bioorg Med Chem Lett 26: 2616-2621 (2016) University of Nebraska Kearney 2D 3D TSV
27106709 92 Discovery of indirubin derivatives as new class of DRAK2 inhibitors from high throughput screening.EBI Bioorg Med Chem Lett 26: 2719-23 (2016) Korea Research Institute of Chemical Technology 2D 3D TSV
27106708 130 The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors.EBI Bioorg Med Chem Lett 26: 2622-6 (2016) Merck Research Laboratories 2D 3D TSV
27106707 98 Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors.EBI Bioorg Med Chem Lett 26: 2631-5 (2016) Merck Research Laboratories 2D 3D TSV
27105029 37 2-hydroxyisoquinoline-1,3(2H,4H)-diones (HIDs) as human immunodeficiency virus type 1 integrase inhibitors: Influence of the alkylcarboxamide substitution of position 4.EBI Eur J Med Chem 117: 256-68 (2016) University of Lille 2D 3D TSV
27105028 1 Efficient synthesis of new antiproliferative steroidal hybrids using the molecular hybridization approach.EBI Eur J Med Chem 117: 241-55 (2016) Zhengzhou University 2D 3D TSV
27104967 1 Pregnane-10,2-carbolactones from a Hawaiian Marine Sponge in the Genus Myrmekioderma.EBI J Nat Prod 79: 1464-7 (2016) University of Hawaii at Manoa 2D 3D TSV
27102162 1 Design, synthesis and in vitro evaluation studies of sulfonyl-amino-acetamides as small molecule BACE-1 inhibitors.EBI Bioorg Med Chem 24: 2567-75 (2016) Birla Institute of Technology 2D 3D TSV
27100033 40 The combination of quinazoline and chalcone moieties leads to novel potent heterodimeric modulators of breast cancer resistance protein (BCRP/ABCG2).EBI Eur J Med Chem 117: 212-29 (2016) University of Bonn 2D 3D TSV
27100032 4 New N-phenyl-4,5-dibromopyrrolamides and N-Phenylindolamides as ATPase inhibitors of DNA gyrase.EBI Eur J Med Chem 117: 197-211 (2016) University of Ljubljana 2D 3D TSV
27100031 85 A structural insight into the P1S1 binding mode of diaminoethylphosphonic and phosphinic acids, selective inhibitors of alanine aminopeptidases.EBI Eur J Med Chem 117: 187-96 (2016) Wroclaw University of Technology 2D 3D TSV
27096334 14 Alkaloids from Hippeastrum argentinum and Their Cholinesterase-Inhibitory Activities: An in Vitro and in Silico Study.EBI J Nat Prod 79: 1241-8 (2016) Universidad Nacional de San Juan 2D 3D TSV
27096224 1 Verbascoside Inhibits Promastigote Growth and Arginase Activity of Leishmania amazonensis.EBI J Nat Prod 79: 1459-63 (2016) Universidade Federal de S£o Carlos 2D 3D TSV
27096055 5 Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis.EBI ACS Med Chem Lett 7: 435-9 (2016) Ajinomoto Co. Inc 2D 3D TSV
27096053 4 Discovery of KLS-13019, a Cannabidiol-Derived Neuroprotective Agent, with Improved Potency, Safety, and Permeability.EBI ACS Med Chem Lett 7: 424-8 (2016) KannaLife Sciences 2D 3D TSV
27096051 28 Triazolylthioacetamide: A Valid Scaffold for the Development of New Delhi Metallo-ß-Lactmase-1 (NDM-1) Inhibitors.EBI ACS Med Chem Lett 7: 413-7 (2016) North-West University 2D 3D TSV
27096050 36 Discovery and Optimization of Macrocyclic Quinoxaline-pyrrolo-dihydropiperidinones as Potent Pim-1/2 Kinase Inhibitors.EBI ACS Med Chem Lett 7: 408-12 (2016) Amgen Inc 2D 3D TSV
27096048 80 Discovery of CNS Penetrant CXCR2 Antagonists for the Potential Treatment of CNS Demyelinating Disorders.EBI ACS Med Chem Lett 7: 397-402 (2016) Peking Union Medical College and Chinese Academy of Medical Sciences 2D 3D TSV
27096047 73 Discovery of Potent and Selective Agonists ofd Opioid Receptor by Revisiting the"Message-Address" Concept.EBI ACS Med Chem Lett 7: 391-6 (2016) Fudan University 2D 3D TSV
27096045 34 Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors.EBI ACS Med Chem Lett 7: 379-84 (2016) GlaxoSmithKline 2D 3D TSV
27096044 30 Discovery of Pyrazolopyridones as a Novel Class of Gyrase B Inhibitors Using Structure Guided Design.EBI ACS Med Chem Lett 7: 374-8 (2016) Cubist Pharmaceuticals Inc 2D 3D TSV
27096042 21 Evolution of a New Class of VEGFR-2 Inhibitors from Scaffold Morphing and Redesign.EBI ACS Med Chem Lett 7: 363-7 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27096041 27 Core Replacements in a Potent Series of VEGFR-2 Inhibitors and Their Impact on Potency, Solubility, and hERG.EBI ACS Med Chem Lett 7: 357-62 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV
27096040 17 Discovery of Clinical Development Candidate GDC-0084, a Brain Penetrant Inhibitor of PI3K and mTOR.EBI ACS Med Chem Lett 7: 351-6 (2016) Genentech 2D 3D TSV
27096039 20 Promising Therapeutic Potential of P2X7 Modulators.EBI ACS Med Chem Lett 7: 348-50 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27096038 10 Targeting the Follicle Stimulating Hormone Receptor (FSHR) To Treat Fertility Disorders.EBI ACS Med Chem Lett 7: 345-7 (2016) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
27096037 8 Stacking with No Planarity?EBI ACS Med Chem Lett 7: 341-4 (2016) Merck & Co. 2D 3D TSV
27095056 87 A Novel Potent and Highly Specific Inhibitor against Influenza Viral N1-N9 Neuraminidases: Insight into Neuraminidase-Inhibitor Interactions.EBI J Med Chem 59: 4563-77 (2016) Thammasat University 2D 3D TSV
27094954 29 Design, Synthesis, and Biological Evaluations of Hydroxypyridonecarboxylic Acids as Inhibitors of HIV Reverse Transcriptase Associated RNase H.EBI J Med Chem 59: 5051-62 (2016) University of Minnesota 2D 3D TSV
27094768 93 Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.EBI J Med Chem 59: 5248-63 (2016) Monash University 2D 3D TSV
27092411 22 Discovery of enantioselectivity of urea inhibitors of soluble epoxide hydrolase.EBI Eur J Med Chem 117: 113-24 (2016) Chungnam National University 2D 3D TSV
27092410 26 The design of 8-hydroxyquinoline tetracyclic lactams as HIV-1 integrase strand transfer inhibitors.EBI Eur J Med Chem 117: 99-112 (2016) GlaxoSmithKline 2D 3D TSV
27090556 16 One-pot synthesis and sigma receptor binding studies of novel spirocyclic-2,6-diketopiperazine derivatives.EBI Bioorg Med Chem Lett 26: 2676-9 (2016) University of Tehran 2D 3D TSV
27089211 38 Design, synthesis and biological evaluation of pyrazol-furan carboxamide analogues as novel Akt kinase inhibitors.EBI Eur J Med Chem 117: 47-58 (2016) Zhejiang University 2D 3D TSV
27089209 50 Discovery and analgesic evaluation of 8-chloro-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione as a novel potent d-amino acid oxidase inhibitor.EBI Eur J Med Chem 117: 19-32 (2016) Shanghai Jiao Tong University 2D 3D TSV
27088648 5 Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription.EBI J Med Chem 59: 3650-60 (2016) RIKEN 2D 3D TSV
27086121 120 Anilinoquinazoline inhibitors of the RET kinase domain-Elaboration of the 7-position.EBI Bioorg Med Chem Lett 26: 2724-9 (2016) University of Manchester 2D 3D TSV
27085674 50 Development of new Malt1 inhibitors and probes.EBI Bioorg Med Chem 24: 3312-29 (2016) Leiden University 2D 3D TSV
27085672 151 Purinylpyridinylamino-based DFG-in/aC-helix-out B-Raf inhibitors: Applying mutant versus wild-type B-Raf selectivity indices for compound profiling.EBI Bioorg Med Chem 24: 2215-34 (2016) Amgen Inc 2D 3D TSV
27085663 30 Novel N-allyl/propargyl tetrahydroquinolines: Synthesis via Three-component Cationic Imino Diels-Alder Reaction, Binding Prediction, and Evaluation as Cholinesterase Inhibitors.BDB Chem Biol Drug Des 88: 498-510 (2016) Universidad de Talcaa 2D 3D TSV
27084677 16 Computer-aided design, synthesis, and biological evaluation of new indole-2-carboxamide derivatives as PI3Ka/EGFR inhibitors.EBI Bioorg Med Chem Lett 26: 2685-90 (2016) The University of Jordan 2D 3D TSV
27083471 46 Biological evaluation of synthetica,ß-unsaturated carbonyl based cyclohexanone derivatives as neuroprotective novel inhibitors of acetylcholinesterase, butyrylcholinesterase and amyloid-ß aggregation.EBI Bioorg Med Chem 24: 2352-9 (2016) Wuhan University of Technology 2D 3D TSV
27082499 10 Discovery of a Highly Selective STK16 Kinase Inhibitor.BDB ACS Chem Biol 11: 1537-43 (2016) Chinese Academy of Sciences 2D 3D TSV
27082157 2 Dissecting the Multiple Roles of PqsE in Pseudomonas aeruginosa Virulence by Discovery of Small Tool Compounds.BDB ACS Chem Biol 11: 1755-63 (2016) Helmholtz-Institute for Pharmaceutical Research Saarland 2D 3D TSV
27080185 46 Structure-activity relationship study of 4-substituted piperidines at Leu26 moiety of novel p53-hDM2 inhibitors.EBI Bioorg Med Chem Lett 26: 2735-8 (2016) Merck Research Laboratories 2D 3D TSV
27080184 3 A review on ROCK-II inhibitors: From molecular modelling to synthesis.EBI Bioorg Med Chem Lett 26: 2383-91 (2016) Nirma University 2D 3D TSV
27080181 33 Discovery of biaryls as ROR¿ inverse agonists by using structure-based design.EBI Bioorg Med Chem Lett 26: 2459-63 (2016) Biogen 2D 3D TSV
27080180 39 Lobelane analogues containing 4-hydroxy and 4-(2-fluoroethoxy) aromatic substituents: Potent and selective inhibitors of [(3)H]dopamine uptake at the vesicular monoamine transporter-2.EBI Bioorg Med Chem Lett 26: 2422-7 (2016) University of Arkansas for Medical Sciences 2D 3D TSV
27080178 26 Discovery of triazolopyridine GS-458967, a late sodium current inhibitor (Late INai) of the cardiac NaV 1.5 channel with improved efficacy and potency relative to ranolazine.EBI Bioorg Med Chem Lett 26: 3202-6 (2016) Gilead Sciences Inc 2D 3D TSV
27080176 117 Synthesis and characterization of a series of chiral alkoxymethyl morpholine analogs as dopamine receptor 4 (D4R) antagonists.EBI Bioorg Med Chem Lett 26: 2481-8 (2016) Vanderbilt University 2D 3D TSV
27079125 56 Synthesis and evaluation of novel opioid ligands with a C-homomorphinan skeleton.EBI Bioorg Med Chem 24: 2199-205 (2016) Kitasato University 2D 3D TSV
27079124 22 Synthesis and evaluation of 4-hydroxyl aurone derivatives as multifunctional agents for the treatment of Alzheimer's disease.EBI Bioorg Med Chem 24: 2342-51 (2016) Sichuan University 2D 3D TSV
27078864 46 Synthesis and pharmacological evaluation of new biphenylic derivatives as CB2 receptor ligands.EBI Eur J Med Chem 116: 252-266 (2016) Universit£ di Pisa 2D 3D TSV
27078757 121 Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R).EBI J Med Chem 59: 4859-66 (2016) AstraZeneca 2D 3D TSV
27078579 2 Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors.EBI J Med Chem 59: 5115-20 (2016) ShanghaiTech University 2D 3D TSV
27077705 4 Discovery of N-(3-((1-Isonicotinoylpiperidin-4-yl)oxy)-4-methylphenyl)-3-(trifluoromethyl)benzamide (CHMFL-KIT-110) as a Selective, Potent, and Orally Available Type II c-KIT Kinase Inhibitor for Gastrointestinal Stromal Tumors (GISTs).EBI J Med Chem 59: 3964-79 (2016) Chinese Academy of Sciences 2D 3D TSV
27077565 96 Conformational Constraint of the Glycerol Moiety of Lysophosphatidylserine Affords Compounds with Receptor Subtype Selectivity.EBI J Med Chem 59: 3750-76 (2016) The University of Tokyo 2D 3D TSV
27077528 4 Synthesis and Pharmacology of (Pyridin-2-yl)methanol Derivatives as Novel and Selective Transient Receptor Potential Vanilloid 3 Antagonists.EBI J Med Chem 59: 4926-47 (2016) AbbVie Inc 2D 3D TSV
27075813 49 N-Indolylglycosides bearing modifications at the glucose C6-position as sodium-dependent glucose co-transporter 2 inhibitors.EBI Bioorg Med Chem 24: 2242-50 (2016) National Health Research Institutes 2D 3D TSV
27075367 55 Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2.EBI J Med Chem 59: 4578-600 (2016) Bayer Pharma AG 2D 3D TSV
27074629 5 Identification of Potential Off-target Toxicity Liabilities of Catechol-O-methyltransferase Inhibitors by Differential Competition Capture Compound Mass Spectrometry.EBI J Med Chem 59: 4664-75 (2016) Caprotec Bioanalytics GmbH 2D 3D TSV
27074627 4 Unprecedented Binding Mode of Hydroxamate-Based Inhibitors of Glutamate Carboxypeptidase II: Structural Characterization and Biological Activity.EBI J Med Chem 59: 4539-50 (2016) Academy of Sciences of the Czech Republic 2D 3D TSV
27074625 29 Development and Characterization of a Potent Free Fatty Acid Receptor 1 (FFA1) Fluorescent Tracer.EBI J Med Chem 59: 4849-58 (2016) University of Southern Denmark 2D 3D TSV
27073051 71 Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group.EBI Bioorg Med Chem 24: 2257-72 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27073050 1 Studies on phenothiazines: New microtubule-interacting compounds with phenothiazine A-ring as potent antineoplastic agents.EBI Bioorg Med Chem 24: 2307-17 (2016) Alexandru Ioan Cuza University 2D 3D TSV
27072910 92 New ligands of the ghrelin receptor based on the 1,2,4-triazole scaffold by introduction of a second chiral center.EBI Bioorg Med Chem Lett 26: 2408-12 (2016) University of Montpellier 2D 3D TSV
27072909 14 Design, synthesis and evaluation of novel ferulic acid-memoquin hybrids as potential multifunctional agents for the treatment of Alzheimer's disease.EBI Bioorg Med Chem Lett 26: 2539-43 (2016) Nanyang Normal University 2D 3D TSV
27072905 49 Discovery of the ROCK inhibitor netarsudil for the treatment of open-angle glaucoma.EBI Bioorg Med Chem Lett 26: 2475-80 (2016) Aerie Pharmaceuticals, Inc. 2D 3D TSV
27070999 40 Investigation of the Structure-Activity Relationships of Aza-A-Ring Indenoisoquinoline Topoisomerase I Poisons.EBI J Med Chem 59: 3840-53 (2016) Purdue University 2D 3D TSV
27070779 15 Synthesis and Biological Evaluation of Vitamin D3 Metabolite 20S,23S-Dihydroxyvitamin D3 and Its 23R Epimer.EBI J Med Chem 59: 5102-8 (2016) University of Tennessee Health Science Center 2D 3D TSV
27068889 26 Design, synthesis and biological evaluation of 4-aminopyrimidine-5-cabaldehyde oximes as dual inhibitors of c-Met and VEGFR-2.EBI Bioorg Med Chem 24: 3353-8 (2016) China Pharmaceutical University 2D 3D TSV
27068143 12 Synthesis, identification, and biological activity of metabolites of two novel selective S1P1 agonists.EBI Bioorg Med Chem 24: 2273-9 (2016) Peking Union Medical College and Chinese Academy of Medical Sciences 2D 3D TSV
27068142 79 Acetylcholinesterase and carbonic anhydrase inhibitory properties of novel urea and sulfamide derivatives incorporating dopaminergic 2-aminotetralin scaffolds.EBI Bioorg Med Chem 24: 2318-29 (2016) Erzurum Technical University 2D 3D TSV
27067148 58 Discovery of the Firsta-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Antagonist Dependent upon Transmembrane AMPA Receptor Regulatory Protein (TARP)¿-8.EBI J Med Chem 59: 4753-68 (2016) Eli Lilly and Company 2D 3D TSV
27066215 3 Synthesis and anti-cancer screening of novel heterocyclic-(2H)-1,2,3-triazoles as potential anti-cancer agents.EBI Medchemcomm 6: 1535-1543 (2016) University of Arkansas for Medical Sciences 2D 3D TSV
27064611 3 Structure and Configuration of Phosphoeleganin, a Protein Tyrosine Phosphatase 1B Inhibitor from the Mediterranean Ascidian Sidnyum elegans.EBI J Nat Prod 79: 1144-8 (2016) University of Naples Federico II 2D 3D TSV
27064517 12 Neurosteroid-like Inhibitors of N-Methyl-d-aspartate Receptor: Substituted 2-Sulfates and 2-Hemisuccinates of Perhydrophenanthrene.EBI J Med Chem 59: 4724-39 (2016) Academy of Sciences of the Czech Republic 2D 3D TSV
27064299 8 Inhibition of Zinc-Dependent Histone Deacetylases with a Chemically Triggered Electrophile.BDB ACS Chem Biol 11: 1844-51 (2016) Broad Institute 2D 3D TSV
27061987 40 Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor.EBI Eur J Med Chem 116: 239-251 (2016) Chinese Academy of Sciences (CAS) 2D 3D TSV
27061986 128 Novel S1P1 receptor agonists - Part 4: Alkylaminomethyl substituted aryl head groups.EBI Eur J Med Chem 116: 222-238 (2016) Actelion Pharmaceuticals Ltd 2D 3D TSV
27061983 48 Design, synthesis and evaluation of novel tacrine-multialkoxybenzene hybrids as multi-targeted compounds against Alzheimer's disease.EBI Eur J Med Chem 116: 200-209 (2016) Guangzhou Medical University 2D 3D TSV
27061981 22 5-HT2 receptor affinity, docking studies and pharmacological evaluation of a series of 1,3-disubstituted thiourea derivatives.EBI Eur J Med Chem 116: 173-186 (2016) Medical University of Warsaw 2D 3D TSV
27061977 8 Benzimidazolone bioisosteres of potent GluN2B selective NMDA receptor antagonists.EBI Eur J Med Chem 116: 136-146 (2016) Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster 2D 3D TSV
27061673 12 Inhibitory effect of flavonoids on human glutaminyl cyclase.EBI Bioorg Med Chem 24: 2280-6 (2016) Shenzhen University 2D 3D TSV
27060764 30 Computer-aided identification of new histone deacetylase 6 selective inhibitor with anti-sepsis activity.EBI Eur J Med Chem 116: 126-135 (2016) Sungkyunkwan University 2D 3D TSV
27060762 1 Triazole tethered C5-curcuminoid-coumarin based molecular hybrids as novel antitubulin agents: Design, synthesis, biological investigation and docking studies.EBI Eur J Med Chem 116: 102-115 (2016) Guru Nanak Dev University 2D 3D TSV
27058821 7 Structure-Based Identification of Novel Ligands Targeting Multiple Sites within a Chemokine-G-Protein-Coupled-Receptor Interface.EBI J Med Chem 59: 4342-51 (2016) University of South Florida 2D 3D TSV
27055941 19 Identification and synthesis of potent and selective pyridyl-isoxazole based agonists of sphingosine-1-phosphate 1 (S1P1).EBI Bioorg Med Chem Lett 26: 2470-4 (2016) Bristol-Myers Squibb Research and Development 2D 3D TSV
27055940 2 A sub-milligram-synthesis protocol for in vitro screening of HDAC11 inhibitors.EBI Bioorg Med Chem Lett 26: 2434-7 (2016) Nankai University 2D 3D TSV
27055939 2 Novel tricyclics (e.g., GSK945237) as potent inhibitors of bacterial type IIA topoisomerases.EBI Bioorg Med Chem Lett 26: 2464-9 (2016) GlaxoSmithKline 2D 3D TSV
27055938 82 Structural optimization and structure-functional selectivity relationship studies of G protein-biased EP2 receptor agonists.EBI Bioorg Med Chem Lett 26: 2446-9 (2016) Ono Pharmaceutical Co., Ltd 2D 3D TSV
27055065 92 Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.EBI J Med Chem 59: 3671-88 (2016) The Institute of Cancer Research 2D 3D TSV
27054485 26 Synthesis and biological evaluation of GPR40/FFAR1 agonists containing 3,5-dimethylisoxazole.EBI Eur J Med Chem 116: 46-58 (2016) China Pharmaceutical University 2D 3D TSV
27054295 136 2-Alkoxy-3-(sulfonylarylaminomethylene)-chroman-4-ones as potent and selective inhibitors of ectonucleotidases.EBI Eur J Med Chem 115: 484-94 (2016) Forman Christian College (A Chartered University) 2D 3D TSV
27050842 39 Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.EBI J Med Chem 59: 4913-25 (2016) Northwestern University 2D 3D TSV
27050782 16 Lead Optimization of 2-Phenylindolylglyoxylyldipeptide Murine Double Minute (MDM)2/Translocator Protein (TSPO) Dual Inhibitors for the Treatment of Gliomas.EBI J Med Chem 59: 4526-38 (2016) University of Pisa 2D 3D TSV
27050713 5 Discovery and Structure-Activity Relationships of the Neoseptins: A New Class of Toll-like Receptor-4 (TLR4) Agonists.EBI J Med Chem 59: 4812-30 (2016) The Scripps Research Institute 2D 3D TSV
27050625 76 Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.EBI J Med Chem 59: 3793-807 (2016) Temple University 2D 3D TSV
27049670 47 Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1.BDB Cell Chem Biol 23: 494-507 (2016) Max Planck Institute of Molecular Physiology 2D 3D TSV
27049177 54 Development of Small Molecules that Specifically Inhibit the D-loop Activity of RAD51.EBI J Med Chem 59: 4511-25 (2016) University of Illinois at Chicago 2D 3D TSV
27046190 10 Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design.EBI J Med Chem 59: 4121-51 (2016) TU Dortmund University 2D 3D TSV
27046062 3 Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Protein-Protein Interaction as a Target for Next-Generation Anti-influenza Therapeutics.EBI J Med Chem 59: 7699-718 (2016) University of Perugia 2D 3D TSV
27045975 34 Notch Antagonists: Potential Modulators of Cancer and Inflammatory Diseases.EBI J Med Chem 59: 7719-37 (2016) Centre Hospitalier Universitaire Vaudois (CHUV) 2D 3D TSV
27043269 26 The chemosensitizing agent lubeluzole binds calmodulin and inhibits Ca(2+)/calmodulin-dependent kinase II.EBI Eur J Med Chem 116: 36-45 (2016) Universit£ degli Studi di Bari 'Aldo Moro' 2D 3D TSV
27043268 16 Design, synthesis, biological evaluation and docking studies of novel 2-substituted-4-morpholino-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine derivatives as dual PI3Ka/mTOR inhibitors.EBI Eur J Med Chem 116: 27-35 (2016) Jiangxi Science & Technology Normal University 2D 3D TSV
27043267 51 Identification of N-phenyl-2-(N-phenylphenylsulfonamido)acetamides as new ROR¿ inverse agonists: Virtual screening, structure-based optimization, and biological evaluation.EBI Eur J Med Chem 116: 13-26 (2016) Jilin University 2D 3D TSV
27043178 16 Design, synthesis and antitumor activity of novel pyrazolo[3,4-d]pyrimidine derivatives as EGFR-TK inhibitors.BDB Bioorg Chem 66: 88-96 (2016) Beni-Suef University 2D 3D TSV
27043173 47 Discovery of small-molecule nonpeptide antagonists of nociceptin/orphanin FQ receptor: The studies of design, synthesis, and structure-activity relationships for (4-arylpiperidine substituted-methyl)-[bicyclic (hetero)cycloalkanobenzene] derivatives.EBI Eur J Med Chem 114: 345-64 (2016) Pfizer Inc 2D 3D TSV
27043133 16 A Prospective Virtual Screening Study: Enriching Hit Rates and Designing Focus Libraries To Find Inhibitors of PI3Kd and PI3K¿.EBI J Med Chem 59: 4302-13 (2016) Janssen Pharmaceutica NV 2D 3D TSV
27043011 1 Identifying Interactions that Determine Fragment Binding at Protein Hotspots.EBI J Med Chem 59: 4314-25 (2016) Cambridge Crystallographic Data Centre 2D 3D TSV
27041399 32 Design, synthesis, and evaluation of hinge-binder tethered 1,2,3-triazolylsalicylamide derivatives as Aurora kinase inhibitors.EBI Bioorg Med Chem 24: 2114-24 (2016) Ewha Womans University 2D 3D TSV
27041397 24 Design, synthesis, and biological evaluation of arylpiperazine-benzylpiperidines with dual serotonin and norepinephrine reuptake inhibitory activities.EBI Bioorg Med Chem 24: 2137-45 (2016) Chonnam National University 2D 3D TSV
27040659 1 Synthesis of unsymmetrical monocarbonyl curcumin analogues with potent inhibition on prostaglandin E2 production in LPS-induced murine and human macrophages cell lines.EBI Bioorg Med Chem Lett 26: 2531-8 (2016) Universiti Kebangsaan Malaysia 2D 3D TSV
27039337 2 Structural requirements of acylated Gly-l-Ala-d-Glu analogs for activation of the innate immune receptor NOD2.EBI Eur J Med Chem 116: 1-12 (2016) University of Ljubljana 2D 3D TSV
27039251 66 Design, synthesis and anti-HIV-1 evaluation of hydrazide-based peptidomimetics as selective gelatinase inhibitors.EBI Bioorg Med Chem 24: 2125-36 (2016) Shandong University 2D 3D TSV
27039250 58 Synthesis of 4-substituted nipecotic acid derivatives and their evaluation as potential GABA uptake inhibitors.EBI Bioorg Med Chem 24: 2072-96 (2016) Ludwig-Maximilians-Universit£t M£nchen 2D 3D TSV
27038849 21 Hybrid benzothiazole analogs as antiurease agent: Synthesis and molecular docking studies.BDB Bioorg Chem 66: 80-7 (2016) Universiti Teknologi MARA (UiTM), Puncak Alam Campus 2D 3D TSV
27038498 33 Discovery of triazolopyridinone GS-462808, a late sodium current inhibitor (Late INai) of the cardiac Nav1.5 channel with improved efficacy and potency relative to ranolazine.EBI Bioorg Med Chem Lett 26: 3207-11 (2016) Gilead Sciences Inc 2D 3D TSV
27038496 2 Part 3: Notch-sparing¿-secretase inhibitors: SAR studies of 2-substituted aminopyridopyrimidinones.EBI Bioorg Med Chem Lett 26: 2138-41 (2016) Harvard Medical School 2D 3D TSV
27038494 18 Selective non-zinc binding MMP-2 inhibitors: Novel benzamide Ilomastat analogs with anti-tumor metastasis.EBI Bioorg Med Chem Lett 26: 2174-8 (2016) Fudan University 2D 3D TSV
27035422 46 Bifunctional Peptide-Based Opioid Agonist-Nociceptin Antagonist Ligands for Dual Treatment of Acute and Neuropathic Pain.EBI J Med Chem 59: 3777-92 (2016) Vrije Universiteit Brussel 2D 3D TSV
27035329 113 Novel Analogues of (R)-5-(Methylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (Sumanirole) Provide Clues to Dopamine D2/D3 Receptor Agonist Selectivity.EBI J Med Chem 59: 2973-88 (2016) Columbia University College of Physicians and Surgeons 2D 3D TSV
27032890 52 Tetrahydroprotoberberine alkaloids with dopamine ands receptor affinity.EBI Bioorg Med Chem 24: 2060-71 (2016) City University of New York 2D 3D TSV
27032332 4 Development and evaluation of a highly reliable assay for SUMO-specific protease inhibitors.EBI Bioorg Med Chem Lett 26: 2124-8 (2016) Shanghai Jiao Tong University 2D 3D TSV
27031670 16 Monoacidic Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.EBI J Med Chem 59: 3991-4006 (2016) Astex Pharmaceuticals 2D 3D TSV
27031565 15 Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).EBI J Med Chem 59: 3906-19 (2016) National Health Research Institutes 2D 3D TSV
27031406 114 Design, Synthesis, and Biological Evaluation of Indoline and Indole Derivatives as Potent and Selectivea1A-Adrenoceptor Antagonists.EBI J Med Chem 59: 3826-39 (2016) Chengdu University 2D 3D TSV
27031216 14 Transfer of SAR information from hypotensive indazole to indole derivatives acting ata-adrenergic receptors: In vitro and in vivo studies.EBI Eur J Med Chem 115: 406-15 (2016) Medical University of Gdansk 2D 3D TSV
27031215 12 Synthesis of triazoloquinazolinone based compounds as tubulin polymerization inhibitors and vascular disrupting agents.EBI Eur J Med Chem 115: 393-405 (2016) Universities of Lille 2D 3D TSV
27027817 50 Novel S1P1 receptor agonists - Part 5: From amino-to alkoxy-pyridines.EBI Eur J Med Chem 115: 326-41 (2016) Actelion Pharmaceuticals Ltd 2D 3D TSV
27025563 12 Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibition activities and molecular docking study of pyrazoline derivatives.EBI Bioorg Med Chem 24: 2032-42 (2016) University of Mansoura 2D 3D TSV
27025340 3 Synthesis of a dansyl-labeled inhibitor of 17?-hydroxysteroid dehydrogenase type 3 for optical imaging.EBI Bioorg Med Chem Lett 26: 2179-83 (2016) CHU de Qu£bec-Research Center 2D 3D TSV
27021426 1 Exploration of the P3 region of PEXEL peptidomimetics leads to a potent inhibitor of the Plasmodium protease, plasmepsin V.EBI Bioorg Med Chem 24: 1993-2010 (2016) The University of Melbourne 2D 3D TSV
27020685 4 Synthetic approaches to the 2014 new drugs.EBI Bioorg Med Chem 24: 1937-80 (2016) Pfizer Inc 2D 3D TSV
27020683 5 Discovery of novel pyrrole-based scaffold as potent and orally bioavailable free fatty acid receptor 1 agonists for the treatment of type 2 diabetes.EBI Bioorg Med Chem 24: 1981-7 (2016) China Pharmaceutical University 2D 3D TSV
27020524 29 Synthesis and evaluation of carbamate and aryl ether substituted pyrazinones as corticotropin releasing factor-1 (CRF?) receptor antagonists.EBI Bioorg Med Chem Lett 26: 2184-7 (2016) Bristol-Myers Squibb Co. 2D 3D TSV
27020523 73 An evaluation of synthetic indole derivatives as inhibitors of monoamine oxidase.EBI Bioorg Med Chem Lett 26: 2214-9 (2016) Yaroslavl State Technical University 2D 3D TSV
27020306 18 Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis.EBI Bioorg Med Chem Lett 26: 2284-8 (2016) Sichuan University 2D 3D TSV
27020305 5 Part 2. Notch-sparing ?-secretase inhibitors: The study of novel ?-amino naphthyl alcohols.EBI Bioorg Med Chem Lett 26: 2133-7 (2016) Harvard Medical School 2D 3D TSV
27020304 31 Identification and biological activity of 6-alkyl-substituted 3-methyl-pyridine-2-carbonyl amino dimethyl-benzoic acid EP4 antagonists.EBI Bioorg Med Chem Lett 26: 2303-7 (2016) Eli Lilly and Company 2D 3D TSV
27020302 33 Hit-to-lead evaluation of a novel class of sphingosine 1-phosphate lyase inhibitors.EBI Bioorg Med Chem Lett 26: 2297-302 (2016) AbbVie Inc. 2D 3D TSV
27020050 19 A novel bis-furan scaffold for transthyretin stabilization and amyloid inhibition.EBI Eur J Med Chem 121: 823-840 (2016) Universidade de Coimbra 2D 3D TSV
27019296 52 Novel optimization of valmerins (tetrahydropyrido[1,2-a]isoindolones) as potent dual CDK5/GSK3 inhibitors.EBI Eur J Med Chem 115: 311-25 (2016) Universit£ d'Orl£ans 2D 3D TSV
27019010 48 Rational Design of Small Peptides for Optimal Inhibition of Cyclooxygenase-2: Development of a Highly Effective Anti-Inflammatory Agent.EBI J Med Chem 59: 3920-34 (2016) Guru Nanak Dev University 2D 3D TSV
27018888 4 AIG1 and ADTRP are atypical integral membrane hydrolases that degrade bioactive FAHFAs.BDB Nat Chem Biol 12: 367-72 (2016) The Scripps Research Institute 2D 3D TSV
27017554 4 New IKK inhibitors: Synthesis of new imidazo[1,2-a]quinoxaline derivatives using microwave assistance and biological evaluation as IKK inhibitors.EBI Eur J Med Chem 115: 268-74 (2016) Lebanese University 2D 3D TSV
27017552 1 Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dual inhibitors of TS and AICARFTase and as potential antitumor agents.EBI Eur J Med Chem 115: 245-56 (2016) Hebei Medical University 2D 3D TSV
27017549 15 Design and synthesis of new potent anticancer benzothiazole amides and ureas featuring pyridylamide moiety and possessing dual B-Raf(V600E) and C-Raf kinase inhibitory activities.EBI Eur J Med Chem 115: 201-16 (2016) Korea Institute of Science and Technology (KIST) 2D 3D TSV
27017548 23 Design and synthesis of novel benzo[d]oxazol-2(3H)-one derivatives bearing 7-substituted-4-enthoxyquinoline moieties as c-Met kinase inhibitors.EBI Eur J Med Chem 115: 191-200 (2016) Shanghai Institute of Materia Medica 2D 3D TSV
27017542 7 Small molecules that target phosphorylation dependent protein-protein interaction.EBI Bioorg Med Chem 24: 3246-54 (2016) RIKEN 2D 3D TSV
27017541 25 Design, synthesis and biological evaluation of 5-amino-4-(1H-benzoimidazol-2-yl)-phenyl-1,2-dihydro-pyrrol-3-ones as inhibitors of protein kinase FGFR1.EBI Bioorg Med Chem 24: 2053-9 (2016) NAS of Ukraine 2D 3D TSV
27017115 77 Differentiation of ROMK potency from hERG potency in the phenacetyl piperazine series through heterocycle incorporation.EBI Bioorg Med Chem Lett 26: 2339-43 (2016) Merck Research Laboratories 2D 3D TSV
27017111 33 Design, synthesis and bioactivity of novel phthalimide derivatives as acetylcholinesterase inhibitors.EBI Bioorg Med Chem Lett 26: 2380-2 (2016) Chinese Academy of Agricultural Sciences 2D 3D TSV
27015369 78 Substituted Indazoles as Nav1.7 Blockers for the Treatment of Pain.EBI J Med Chem 59: 3373-91 (2016) AbbVie 2D 3D TSV
27015008 51 Atropisomer Control in Macrocyclic Factor VIIa Inhibitors.EBI J Med Chem 59: 4007-18 (2016) Bristol-Myers Squibb Research & Development 2D 3D TSV
27014922 2 Repurposing the Clinically Efficacious Antifungal Agent Itraconazole as an Anticancer Chemotherapeutic.EBI J Med Chem 59: 3635-49 (2016) University of Connecticut 2D 3D TSV
27013392 10 Part 1: Notch-sparing¿-secretase inhibitors: The identification of novel naphthyl and benzofuranyl amide analogs.EBI Bioorg Med Chem Lett 26: 2129-32 (2016) Harvard Medical School 2D 3D TSV
27013388 44 Re-exploration of the mGlu? PAM Ro 07-11401 scaffold: Discovery of analogs with improved CNS penetration despite steep SAR.EBI Bioorg Med Chem Lett 26: 2289-92 (2016) Vanderbilt University Medical Center 2D 3D TSV
27011159 97 Structure-Activity Relationship Studies of Mitogen Activated Protein Kinase Interacting Kinase (MNK) 1 and 2 and BCR-ABL1 Inhibitors Targeting Chronic Myeloid Leukemic Cells.EBI J Med Chem 59: 3063-78 (2016) Experimental Therapeutics Centre 2D 3D TSV
27011007 17 Identification and in Vivo Evaluation of Liver X Receptorß-Selective Agonists for the Potential Treatment of Alzheimer's Disease.EBI J Med Chem 59: 3489-98 (2016) WuXi AppTec Company, Ltd. 2D 3D TSV
27010810 24 Rational Design, Synthesis, and Biological Evaluation of 7-Azaindole Derivatives as Potent Focused Multi-Targeted Kinase Inhibitors.EBI J Med Chem 59: 3886-905 (2016) OriBase Pharma 2D 3D TSV
27010500 19 Design, synthesis and biological evaluation of N,N-3-phenyl-3-benzylaminopropanamide derivatives as novel cholesteryl ester transfer protein inhibitor.EBI Bioorg Med Chem 24: 1589-97 (2016) Shenyang Pharmaceutical University 2D 3D TSV
27010220 1 Affinity-Guided Design of Caveolin-1 Ligands for Deoligomerization.EBI J Med Chem 59: 4019-25 (2016) University of California Irvine 2D 3D TSV
27009905 22 Plasmin inhibitors with hydrophobic amino acid-based linker between hydantoin moiety and benzimidazole scaffold enhance inhibitory activity.EBI Bioorg Med Chem Lett 26: 2259-61 (2016) Hiroshima International University 2D 3D TSV
27007871 29 Identification of Adenine and Benzimidazole Nucleosides as Potent Human Concentrative Nucleoside Transporter 2 Inhibitors: Potential Treatment for Hyperuricemia and Gout.EBI J Med Chem 59: 3719-31 (2016) Kissei Pharmaceutical Co., Ltd 2D 3D TSV
27007611 115 Conformational Restriction and Enantioseparation Increase Potency and Selectivity of Cyanoguanidine-Type Histamine H4 Receptor Agonists.EBI J Med Chem 59: 3452-70 (2016) University of Regensburg 2D 3D TSV
27007185 36 Gamma Secretase Modulators: New Alzheimer's Drugs on the Horizon?EBI J Med Chem 59: 7389-409 (2016) FORUM Pharmaceuticals 2D 3D TSV
27006991 4 Unexpected Discovery of Dichloroacetate Derived Adenosine Triphosphate Competitors Targeting Pyruvate Dehydrogenase Kinase To Inhibit Cancer Proliferation.EBI J Med Chem 59: 3562-8 (2016) University of Macau 2D 3D TSV
27004954 8 Synthesis and evaluation of novel angiotensin II receptor 1 antagonists as anti-hypertension drugs.EBI Bioorg Med Chem 24: 2023-31 (2016) Donghua University 2D 3D TSV
27003761 120 Discovery of Entrectinib: A New 3-Aminoindazole As a Potent Anaplastic Lymphoma Kinase (ALK), c-ros Oncogene 1 Kinase (ROS1), and Pan-Tropomyosin Receptor Kinases (Pan-TRKs) inhibitor.EBI J Med Chem 59: 3392-408 (2016) Nerviano Medical Sciences srl 2D 3D TSV
27003636 51 Synthesis and Biological Evaluation of Novels1 Receptor Ligands for Treating Neuropathic Pain: 6-Hydroxypyridazinones.EBI J Med Chem 59: 2942-61 (2016) Huazhong University of Science and Technology 2D 3D TSV
27003516 78 Development of Glucose Regulated Protein 94-Selective Inhibitors Based on the BnIm and Radamide Scaffold.EBI J Med Chem 59: 3471-88 (2016) The University of Kansas 2D 3D TSV
27002486 15 Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.EBI J Med Chem 59: 3272-302 (2016) University of Cambridge 2D 3D TSV
27002243 42 Discovery of a Selective and Potent Inhibitor of Mitogen-Activated Protein Kinase-Interacting Kinases 1 and 2 (MNK1/2) Utilizing Structure-Based Drug Design.EBI J Med Chem 59: 3034-45 (2016) Novartis Institutes for BioMedical Research 2D 3D TSV

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