Compile Data Set for Download or QSAR

Found 192 hits with Last Name = 'ibrar' and Initial = 'a'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 10 mins by stopped flow assay				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50276359 (CHEMBL4129303) Show SMILES Cc1ccc2oc(=O)c(cc2c1)-c1cccc(Br)c1 Show InChI InChI=1S/C16H11BrO2/c1-10-5-6-15-12(7-10)9-14(16(18)19-15)11-3-2-4-13(17)8-11/h2-9H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.134	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red reagent based assay				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM218829 (1,4-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...) Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-9-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-13-18(14-12-17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)10-8-6-2/h11-16H,5-10H2,1-4H3/b19-15-,20-16-,29-27-,30-28-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50044260 (CHEMBL3310053) Show SMILES Cc1ncc(n1CCOc1ncnc2ccccc12)[N+]([O-])=O Show InChI InChI=1S/C14H13N5O3/c1-10-15-8-13(19(20)21)18(10)6-7-22-14-11-4-2-3-5-12(11)16-9-17-14/h2-5,8-9H,6-7H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of VEGFR2 (unknown origin)				Eur J Med Chem 76: 193-244 (2014) Article DOI: 10.1016/j.ejmech.2014.02.005 BindingDB Entry DOI: 10.7270/Q26T0P8M
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM15581 (CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...) Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Polyphenol oxidase 2 (Agaricus bisporus (Common mushroom))	BDBM50276368 (CHEMBL4128371) Show SMILES COc1cc(ccc1OCc1ccccc1)C1CC(=NN1c1nc(cs1)-c1ccc(Br)cc1)c1cc2ccccc2oc1=O |c:20| Show InChI InChI=1S/C35H26BrN3O4S/c1-41-33-18-24(13-16-32(33)42-20-22-7-3-2-4-8-22)30-19-28(27-17-25-9-5-6-10-31(25)43-34(27)40)38-39(30)35-37-29(21-44-35)23-11-14-26(36)15-12-23/h2-18,21,30H,19-20H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM218826 (1,2-Bis(2-(2-chlorobenzoylimino)-5-(2-methoxy-2-ox...) Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2Cl)N(C1=O)c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1Cl Show InChI InChI=1S/C32H20Cl2N4O8S2/c1-45-25(39)15-23-29(43)37(31(47-23)35-27(41)17-9-3-5-11-19(17)33)21-13-7-8-14-22(21)38-30(44)24(16-26(40)46-2)48-32(38)36-28(42)18-10-4-6-12-20(18)34/h3-16H,1-2H3/b23-15-,24-16-,35-31-,36-32-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50044259 (CHEMBL3310052) Show SMILES Oc1ncnc2c(ccc(Nc3ccc(NC(=O)Nc4ccc(cc4Cl)C(F)(F)F)cc3)c12)[N+]([O-])=O Show InChI InChI=1S/C22H14ClF3N6O4/c23-14-9-11(22(24,25)26)1-6-15(14)31-21(34)30-13-4-2-12(3-5-13)29-16-7-8-17(32(35)36)19-18(16)20(33)28-10-27-19/h1-10,29H,(H,27,28,33)(H2,30,31,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of VEGFR2 (unknown origin)				Eur J Med Chem 76: 193-244 (2014) Article DOI: 10.1016/j.ejmech.2014.02.005 BindingDB Entry DOI: 10.7270/Q26T0P8M
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM39862 (Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...) Show SMILES CC(Cc1ccccc1)N(C)CC#C Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19.6	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of human BChE by Ellman's method				Bioorg Med Chem 22: 6163-73 (2014) Article DOI: 10.1016/j.bmc.2014.08.026 BindingDB Entry DOI: 10.7270/Q2JQ12M3
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM15579 (CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...) Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r| Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red reagent based assay				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50044261 (CHEMBL3310054) Show SMILES Brc1ccc(Nc2ncnc3ccc(NC(=O)Cc4cccc(Br)c4)cc23)cc1 Show InChI InChI=1S/C22H16Br2N4O/c23-15-4-6-17(7-5-15)28-22-19-12-18(8-9-20(19)25-13-26-22)27-21(29)11-14-2-1-3-16(24)10-14/h1-10,12-13H,11H2,(H,27,29)(H,25,26,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of c-Src (unknown origin)				Eur J Med Chem 76: 193-244 (2014) Article DOI: 10.1016/j.ejmech.2014.02.005 BindingDB Entry DOI: 10.7270/Q26T0P8M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...				Eur J Med Chem 78: 167-77 (2014) Article DOI: 10.1016/j.ejmech.2014.03.046 BindingDB Entry DOI: 10.7270/Q2F76F32
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibition of EGFR (unknown origin)				Eur J Med Chem 90: 124-69 (2015) Article DOI: 10.1016/j.ejmech.2014.10.084 BindingDB Entry DOI: 10.7270/Q2QZ2CNM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM50433370 (CHEMBL2375482) Show SMILES Brc1ccc(cc1)-c1nnc2sc(nn12)-c1ccoc1 Show InChI InChI=1S/C13H7BrN4OS/c14-10-3-1-8(2-4-10)11-15-16-13-18(11)17-12(20-13)9-5-6-19-7-9/h1-7H	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins ...				Eur J Med Chem 63: 854-68 (2013) Article DOI: 10.1016/j.ejmech.2013.01.060 BindingDB Entry DOI: 10.7270/Q2222W47
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's metho...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50448067 (CHEMBL3115730) Show SMILES COc1ccc(\C=C2/CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C26H28N2O4/c1-16-27-25-18(13-17-9-11-21(29-2)23(14-17)31-4)7-6-8-20(25)26(28-16)19-10-12-22(30-3)24(15-19)32-5/h9-15H,6-8H2,1-5H3/b18-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibition of DHFR (unknown origin)				Eur J Med Chem 90: 124-69 (2015) Article DOI: 10.1016/j.ejmech.2014.10.084 BindingDB Entry DOI: 10.7270/Q2QZ2CNM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM193852 ((E)-3-(2-(2-(1-(4-bromophenyl)ethylidene)hydraziny...) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Br)cc1 Show InChI InChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS Institute of Information Technology					Assay Description The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193852 ((E)-3-(2-(2-(1-(4-bromophenyl)ethylidene)hydraziny...) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Br)cc1 Show InChI InChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM193848 (Coumarin-thiazole series I, 6a) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccccc1 Show InChI InChI=1S/C20H15N3O2S/c1-13(14-7-3-2-4-8-14)22-23-20-21-17(12-26-20)16-11-15-9-5-6-10-18(15)25-19(16)24/h2-12H,1H3,(H,21,23)/b22-13+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS Institute of Information Technology					Assay Description The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM193850 ((E)-3-(2-(2-(1-(2-bromophenyl)ethylidene)hydraziny...) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccccc1Br Show InChI InChI=1S/C20H14BrN3O2S/c1-12(14-7-3-4-8-16(14)21)23-24-20-22-17(11-27-20)15-10-13-6-2-5-9-18(13)26-19(15)25/h2-11H,1H3,(H,22,24)/b23-12+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS Institute of Information Technology					Assay Description The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM218824 (1,2-Bis(2-octanoylimino-5-(2-methoxy-2-oxoethylide...) Show SMILES CCCCCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCCCCC Show InChI InChI=1S/C34H42N4O8S2/c1-5-7-9-11-13-19-27(39)35-33-37(31(43)25(47-33)21-29(41)45-3)23-17-15-16-18-24(23)38-32(44)26(22-30(42)46-4)48-34(38)36-28(40)20-14-12-10-8-6-2/h15-18,21-22H,5-14,19-20H2,1-4H3/b25-21-,26-22-,35-33-,36-34-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM218823 (1,2-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...) Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50012899 ((Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl...) Show SMILES CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O |c:1| Show InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	293	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS Institute of Information Technology					Assay Description The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193866 (3-(4-((2-Chlorophenylamino)methyl)-5-thioxo-4,5-di...) Show SMILES Clc1ccccc1NCn1nc(oc1=S)-c1cc2ccccc2oc1=O Show InChI InChI=1S/C18H12ClN3O3S/c19-13-6-2-3-7-14(13)20-10-22-18(26)25-16(21-22)12-9-11-5-1-4-8-15(11)24-17(12)23/h1-9,20H,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276310 (CHEMBL4127794) Show SMILES CN1C(=O)CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O Show InChI InChI=1S/C16H15N3O3/c1-10(17-18-14-7-8-15(20)19(14)2)12-9-11-5-3-4-6-13(11)22-16(12)21/h3-6,9H,7-8H2,1-2H3/b17-10+,18-14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM193866 (3-(4-((2-Chlorophenylamino)methyl)-5-thioxo-4,5-di...) Show SMILES Clc1ccccc1NCn1nc(oc1=S)-c1cc2ccccc2oc1=O Show InChI InChI=1S/C18H12ClN3O3S/c19-13-6-2-3-7-14(13)20-10-22-18(26)25-16(21-22)12-9-11-5-1-4-8-15(11)24-17(12)23/h1-9,20H,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS Institute of Information Technology					Assay Description The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276360 (CHEMBL4126559) Show SMILES CCN1C(C)=CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O |c:4| Show InChI InChI=1S/C18H19N3O2/c1-4-21-12(2)9-10-17(21)20-19-13(3)15-11-14-7-5-6-8-16(14)23-18(15)22/h5-9,11H,4,10H2,1-3H3/b19-13+,20-17-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276366 (CHEMBL4129984) Show SMILES CCOC(=O)C1=C(C)N(CC)\C(C1)=N/N=C(\C)c1cc2ccccc2oc1=O |c:5| Show InChI InChI=1S/C21H23N3O4/c1-5-24-14(4)17(20(25)27-6-2)12-19(24)23-22-13(3)16-11-15-9-7-8-10-18(15)28-21(16)26/h7-11H,5-6,12H2,1-4H3/b22-13+,23-19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276369 (CHEMBL4127948) Show SMILES CN1C(C)=CC\C1=N\N=C(/C)c1cc2ccccc2oc1=O |c:3| Show InChI InChI=1S/C17H17N3O2/c1-11-8-9-16(20(11)3)19-18-12(2)14-10-13-6-4-5-7-15(13)22-17(14)21/h4-8,10H,9H2,1-3H3/b18-12+,19-16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM218822 (1,2-Bis(2-butanoylimino-5-(2-methoxy-2-oxoethylide...) Show SMILES CCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCC Show InChI InChI=1S/C26H26N4O8S2/c1-5-9-19(31)27-25-29(23(35)17(39-25)13-21(33)37-3)15-11-7-8-12-16(15)30-24(36)18(14-22(34)38-4)40-26(30)28-20(32)10-6-2/h7-8,11-14H,5-6,9-10H2,1-4H3/b17-13-,18-14-,27-25-,28-26-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193869 (3-(4-(Morpholinomethyl)-5-thioxo-4,5-dihydro-1,3,4...) Show SMILES O=c1oc2ccccc2cc1-c1nn(CN2CCOCC2)c(=S)o1 Show InChI InChI=1S/C16H15N3O4S/c20-15-12(9-11-3-1-2-4-13(11)22-15)14-17-19(16(24)23-14)10-18-5-7-21-8-6-18/h1-4,9H,5-8,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV sp...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50331095 (CHEMBL1289494 | Tivozanib | US10464902, Tivozanib) Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC Show InChI InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of VEGFR2 (unknown origin)				Eur J Med Chem 76: 193-244 (2014) Article DOI: 10.1016/j.ejmech.2014.02.005 BindingDB Entry DOI: 10.7270/Q26T0P8M
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM193869 (3-(4-(Morpholinomethyl)-5-thioxo-4,5-dihydro-1,3,4...) Show SMILES O=c1oc2ccccc2cc1-c1nn(CN2CCOCC2)c(=S)o1 Show InChI InChI=1S/C16H15N3O4S/c20-15-12(9-11-3-1-2-4-13(11)22-15)14-17-19(16(24)23-14)10-18-5-7-21-8-6-18/h1-4,9H,5-8,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
COMSATS Institute of Information Technology					Assay Description The activity of ALR2 enzyme was determined at 340 nm in UV spectrophotometer that depends upon the measurement of NADPH consumption. Each well of the...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50276367 (CHEMBL4129191) Show SMILES CC1C\C(=N\N=C(/C)c2cc3ccccc3oc2=O)N(C)C1=O Show InChI InChI=1S/C17H17N3O3/c1-10-8-15(20(3)16(10)21)19-18-11(2)13-9-12-6-4-5-7-14(12)23-17(13)22/h4-7,9-10H,8H2,1-3H3/b18-11+,19-15-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TL...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member A1 (Bos taurus (Cattle))	BDBM193860 ((E)-3-(2-(2-((2-amino-4-chlorophenyl)(phenyl)methy...) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Cl)cc1N Show InChI InChI=1S/C25H17ClN4O2S/c26-17-10-11-18(20(27)13-17)23(15-6-2-1-3-7-15)29-30-25-28-21(14-33-25)19-12-16-8-4-5-9-22(16)32-24(19)31/h1-14H,27H2,(H,28,30)/b29-23+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	459	n/a	n/a	n/a	n/a	6.2	n/a
COMSATS Institute of Information Technology					Assay Description The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Bos taurus)	BDBM193860 ((E)-3-(2-(2-((2-amino-4-chlorophenyl)(phenyl)methy...) Show SMILES C\C(=N/Nc1nc(cs1)-c1cc2ccccc2oc1=O)c1ccc(Cl)cc1N Show InChI InChI=1S/C25H17ClN4O2S/c26-17-10-11-18(20(27)13-17)23(15-6-2-1-3-7-15)29-30-25-28-21(14-33-25)19-12-16-8-4-5-9-22(16)32-24(19)31/h1-14H,27H2,(H,28,30)/b29-23+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	459	n/a	n/a	n/a	n/a	n/a	n/a
Abbottabad University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of bovine kidney ALR1 using D-glucoronic acid as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV...				Bioorg Med Chem 26: 3731-3762 (2018) Article DOI: 10.1016/j.bmc.2018.05.042 BindingDB Entry DOI: 10.7270/Q29889HN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50448066 (CHEMBL3115731) Show SMILES COc1cc(\C=C2/CCCc3c2nc(C)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC Show InChI InChI=1S/C28H32N2O6/c1-16-29-25-18(11-17-12-21(31-2)27(35-6)22(13-17)32-3)9-8-10-20(25)26(30-16)19-14-23(33-4)28(36-7)24(15-19)34-5/h11-15H,8-10H2,1-7H3/b18-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibition of DHFR (unknown origin)				Eur J Med Chem 90: 124-69 (2015) Article DOI: 10.1016/j.ejmech.2014.10.084 BindingDB Entry DOI: 10.7270/Q2QZ2CNM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM218829 (1,4-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...) Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-9-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-13-18(14-12-17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)10-8-6-2/h11-16H,5-10H2,1-4H3/b19-15-,20-16-,29-27-,30-28-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50028572 (CHEMBL3338952) Show SMILES Oc1ccc(OCc2nn3c(nnc3s2)-c2cccnc2)cc1 Show InChI InChI=1S/C15H11N5O2S/c21-11-3-5-12(6-4-11)22-9-13-19-20-14(17-18-15(20)23-13)10-2-1-7-16-8-10/h1-8,21H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	585	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of human BChE by Ellman's method				Bioorg Med Chem 22: 6163-73 (2014) Article DOI: 10.1016/j.bmc.2014.08.026 BindingDB Entry DOI: 10.7270/Q2JQ12M3
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM218831 (1,4-Bis(2-benzoylimino-5-(2-methoxy-2-oxoethyliden...) Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2)N(C1=O)c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1 Show InChI InChI=1S/C32H22N4O8S2/c1-43-25(37)17-23-29(41)35(31(45-23)33-27(39)19-9-5-3-6-10-19)21-13-15-22(16-14-21)36-30(42)24(18-26(38)44-2)46-32(36)34-28(40)20-11-7-4-8-12-20/h3-18H,1-2H3/b23-17-,24-18-,33-31-,34-32-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50004319 (CHEMBL3237541) Show SMILES COc1ccc(OCc2nn3c(nnc3s2)-c2ccncc2)cc1 Show InChI InChI=1S/C16H13N5O2S/c1-22-12-2-4-13(5-3-12)23-10-14-20-21-15(18-19-16(21)24-14)11-6-8-17-9-7-11/h2-9H,10H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	770	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...				Eur J Med Chem 78: 167-77 (2014) Article DOI: 10.1016/j.ejmech.2014.03.046 BindingDB Entry DOI: 10.7270/Q2F76F32
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50028612 (CHEMBL1466313) Show SMILES COc1ccc(cc1)C1=Nn2c(SC1)nnc2-c1cccnc1 |t:9| Show InChI InChI=1S/C16H13N5OS/c1-22-13-6-4-11(5-7-13)14-10-23-16-19-18-15(21(16)20-14)12-3-2-8-17-9-12/h2-9H,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	781	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of human BChE by Ellman's method				Bioorg Med Chem 22: 6163-73 (2014) Article DOI: 10.1016/j.bmc.2014.08.026 BindingDB Entry DOI: 10.7270/Q2JQ12M3
					More data for this Ligand-Target Pair
Intestinal-type alkaline phosphatase (Bos taurus (Cattle))	BDBM50004306 (CHEMBL3237531) Show SMILES Fc1cc(Cl)ccc1-c1nn2c(nnc2s1)-c1ccncc1 Show InChI InChI=1S/C14H7ClFN5S/c15-9-1-2-10(11(16)7-9)13-20-21-12(18-19-14(21)22-13)8-3-5-17-6-4-8/h1-7H	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	920	n/a	n/a	n/a	n/a	n/a	n/a
Quaid-i-Azam University Curated by ChEMBL					Assay Description Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition afte...				Eur J Med Chem 78: 167-77 (2014) Article DOI: 10.1016/j.ejmech.2014.03.046 BindingDB Entry DOI: 10.7270/Q2F76F32
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM218824 (1,2-Bis(2-octanoylimino-5-(2-methoxy-2-oxoethylide...) Show SMILES CCCCCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCCCCC Show InChI InChI=1S/C34H42N4O8S2/c1-5-7-9-11-13-19-27(39)35-33-37(31(43)25(47-33)21-29(41)45-3)23-17-15-16-18-24(23)38-32(44)26(22-30(42)46-4)48-34(38)36-28(40)20-14-12-10-8-6-2/h15-18,21-22H,5-14,19-20H2,1-4H3/b25-21-,26-22-,35-33-,36-34-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50062329 (CHEMBL3397276) Show SMILES Clc1cc(Nc2ncnc3ccc(NC4=NC[C@@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1 |r,t:14| Show InChI InChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibition of EGFR (unknown origin)				Eur J Med Chem 90: 124-69 (2015) Article DOI: 10.1016/j.ejmech.2014.10.084 BindingDB Entry DOI: 10.7270/Q2QZ2CNM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM218823 (1,2-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...) Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	990	n/a	n/a	n/a	n/a	7.4	n/a
Quaid-i-Azam University					Assay Description The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...				Bioorg Chem 70: 17-26 (2017) Article DOI: 10.1016/j.bioorg.2016.11.004 BindingDB Entry DOI: 10.7270/Q2WM1C7Z
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member A1 (Bos taurus (Cattle))	BDBM193856 ((E)-3-(2-(2-(1-(3-fluoro-4-methoxyphenyl)ethyliden...) Show SMILES COc1ccc(cc1F)C(\C)=N\Nc1nc(cs1)-c1cc2ccccc2oc1=O Show InChI InChI=1S/C21H16FN3O3S/c1-12(13-7-8-19(27-2)16(22)10-13)24-25-21-23-17(11-29-21)15-9-14-5-3-4-6-18(14)28-20(15)26/h3-11H,1-2H3,(H,23,25)/b24-12+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	6.2	n/a
COMSATS Institute of Information Technology					Assay Description The assay results were obtained at 340 nm and ALR1 inhibitory activity was measured with the absorbance change at this respective wavelength. Each we...				Bioorg Chem 68: 177-186 (2016) Article DOI: 10.1016/j.bioorg.2016.08.005 BindingDB Entry DOI: 10.7270/Q2445K96
					More data for this Ligand-Target Pair

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