Compile Data Set for Download or QSAR

Found 578 hits Enz. Inhib. hit(s) with all data for entry = 3294   

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
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253761 (CHEMBL4081417) Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)N1CCOCC1 Show InChI InChI=1S/C14H15N5O2S/c1-8-9(7-15-18-8)11-6-10-12(22-11)13(20)17-14(16-10)19-2-4-21-5-3-19/h6-7H,2-5H2,1H3,(H,15,18)(H,16,17,20)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM153632 (US8999980, I-54) Show SMILES CC1=C[C@](C)(N=C(N)O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1,5| Show InChI InChI=1S/C19H16FN5O2/c1-11-8-19(2,25-18(22)27-11)14-7-13(4-5-15(14)20)24-17(26)16-6-3-12(9-21)10-23-16/h3-8,10H,1-2H3,(H2,22,25)(H,24,26)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253762 (CHEMBL4098392) Show SMILES O=c1[nH]c(CN2CCCC2)nc2cc(sc12)-c1cn[nH]c1 Show InChI InChI=1S/C14H15N5OS/c20-14-13-10(5-11(21-13)9-6-15-16-7-9)17-12(18-14)8-19-3-1-2-4-19/h5-7H,1-4,8H2,(H,15,16)(H,17,18,20)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253670 (CHEMBL4096077) Show SMILES Cc1n[nH]cc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1 Show InChI InChI=1S/C15H13N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h2-7H,8H2,1H3,(H,16,19)(H,17,18,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50425720 (CHEMBL2316216) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC(F)(F)CC1)C(=O)N1C[C@H]2C[C@@H](O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r| Show InChI InChI=1S/C29H41F2N5O5/c1-17(32-2)26(38)34-25(18-7-10-29(30,31)11-8-18)28(40)36-14-19-13-20(37)15-35(19)16-23(36)27(39)33-22-9-12-41-24-6-4-3-5-21(22)24/h3-6,17-20,22-23,25,32,37H,7-16H2,1-2H3,(H,33,39)(H,34,38)/t17-,19+,20+,22+,23-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...				J Med Chem 56: 1228-46 (2013) Article DOI: 10.1021/jm301674z BindingDB Entry DOI: 10.7270/Q23N24QX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 incubated for 3 hrs using APP derived peptide as substrate by HTRF assay				J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 BindingDB Entry DOI: 10.7270/Q2CJ8HRN
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253707 (CHEMBL4091694) Show SMILES OC(=O)C(F)(F)F.Cc1n[nH]cc1-c1cc2nc(CNCc3ccccc3)[nH]c(=O)c2s1 Show InChI InChI=1S/C18H17N5OS/c1-11-13(9-20-23-11)15-7-14-17(25-15)18(24)22-16(21-14)10-19-8-12-5-3-2-4-6-12/h2-7,9,19H,8,10H2,1H3,(H,20,23)(H,21,22,24)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50330326 ((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	5.42	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of sialidase activity				Bioorg Med Chem Lett 12: 1921-4 (2002) BindingDB Entry DOI: 10.7270/Q2W37ZHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253702 (CHEMBL4080673) Show SMILES Cc1n[nH]cc1-c1cc2nc(CC3CCCC3)[nH]c(=O)c2s1 Show InChI InChI=1S/C16H18N4OS/c1-9-11(8-17-20-9)13-7-12-15(22-13)16(21)19-14(18-12)6-10-4-2-3-5-10/h7-8,10H,2-6H2,1H3,(H,17,20)(H,18,19,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457587 (CHEMBL4207430) Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2coc(CF)n2)ccc1F |r,c:8,t:2| Show InChI InChI=1S/C17H15F3N4O3/c1-17(5-10(6-18)27-16(21)24-17)11-4-9(2-3-12(11)20)22-15(25)13-8-26-14(7-19)23-13/h2-5,8H,6-7H2,1H3,(H2,21,24)(H,22,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Rattus norvegicus (Rat))	BDBM50261815 (2-(3,4-dimethoxyphenyl)-3-fluoroprop-2-en-1-amine ...) Show SMILES COc1ccc(cc1OC)C(\CN)=C/F Show InChI InChI=1S/C11H14FNO2/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13/h3-6H,7,13H2,1-2H3/b9-6-	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Universität Münster Curated by ChEMBL					Assay Description Inhibition of rat CAO				Bioorg Med Chem 16: 7148-66 (2008) Article DOI: 10.1016/j.bmc.2008.06.048 BindingDB Entry DOI: 10.7270/Q2CN73QW
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450848 (CHEMBL4214928) Show SMILES CCCC1(C)Nc2cc(sc2C(=O)N1)-c1ccncc1 Show InChI InChI=1S/C15H17N3OS/c1-3-6-15(2)17-11-9-12(10-4-7-16-8-5-10)20-13(11)14(19)18-15/h4-5,7-9,17H,3,6H2,1-2H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457599 (CHEMBL4212335) Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2coc(n2)C(F)F)ccc1F |r,c:8,t:2| Show InChI InChI=1S/C17H14F4N4O3/c1-17(5-9(6-18)28-16(22)25-17)10-4-8(2-3-11(10)19)23-14(26)12-7-27-15(24-12)13(20)21/h2-5,7,13H,6H2,1H3,(H2,22,25)(H,23,26)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457595 (CHEMBL4211790) Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ncc(OCF)nc2N)ccc1F |r,c:8,t:2| Show InChI InChI=1S/C18H17F3N6O3/c1-18(5-10(6-19)30-17(23)27-18)11-4-9(2-3-12(11)21)25-16(28)14-15(22)26-13(7-24-14)29-8-20/h2-5,7H,6,8H2,1H3,(H2,22,26)(H2,23,27)(H,25,28)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50108606 (Aminoharnstoff | CHEMBL903 | Carbamidsaeurehydrazi...) Show SMILES NNC(N)=O Show InChI InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Compound was evaluated for inhibition of Microbial tyramine oxidase				J Med Chem 47: 1796-806 (2004) Article DOI: 10.1021/jm030398k BindingDB Entry DOI: 10.7270/Q21G0N12
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50222711 (CHEMBL350985) Show SMILES [H][C@@]1(C[C@H](O)[C@H](O)CO1)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:13| Show InChI InChI=1S/C14H22N4O7/c1-5(19)17-11-6(18-14(15)16)2-10(13(22)23)25-12(11)9-3-7(20)8(21)4-24-9/h2,6-9,11-12,20-21H,3-4H2,1H3,(H,17,19)(H,22,23)(H4,15,16,18)/t6-,7-,8+,9+,11+,12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	6.84	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against influenza A virus sialidase A/PR/8/34				Bioorg Med Chem Lett 13: 669-73 (2003) BindingDB Entry DOI: 10.7270/Q2P84F3T
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50570460 (CHEMBL4854629) Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing wild type APP assessed as reduction in amyloid beta 42 level incubated for 18 hrs by AlphaLISA A...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 2 (Mus musculus (Mouse))	BDBM50570460 (CHEMBL4854629) Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE2 in mouse MIN6 cells expressing wild type TMEM27 assessed as reduction in TMEM27 secretion by MSD electrochemiluminescence assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253760 (CHEMBL4105646) Show SMILES Cc1n[nH]cc1-c1cc2nc(CN3CCC(C3)c3ccccc3)[nH]c(=O)c2s1 Show InChI InChI=1S/C21H21N5OS/c1-13-16(10-22-25-13)18-9-17-20(28-18)21(27)24-19(23-17)12-26-8-7-15(11-26)14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,22,25)(H,23,24,27)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin) by HTRF assay				J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 BindingDB Entry DOI: 10.7270/Q2CJ8HRN
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450849 (CHEMBL4203275) Show SMILES CCC1(C)Nc2cc(sc2C(=O)N1)-c1ccncc1 Show InChI InChI=1S/C14H15N3OS/c1-3-14(2)16-10-8-11(9-4-6-15-7-5-9)19-12(10)13(18)17-14/h4-8,16H,3H2,1-2H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50401285 (CHEMBL2204532) Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1 Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of VEGFR2				Bioorg Med Chem 20: 5600-15 (2012) Article DOI: 10.1016/j.bmc.2012.07.032 BindingDB Entry DOI: 10.7270/Q2765GH8
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50425726 (CHEMBL2316223) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc12 |r| Show InChI InChI=1S/C30H43N5O4/c1-19(31-2)28(37)33-27(20-9-4-3-5-10-20)30(39)35-17-21-11-8-16-34(21)18-25(35)29(38)32-24-14-15-26(36)23-13-7-6-12-22(23)24/h6-7,12-13,19-21,24-25,27,31H,3-5,8-11,14-18H2,1-2H3,(H,32,38)(H,33,37)/t19-,21+,24+,25-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...				J Med Chem 56: 1228-46 (2013) Article DOI: 10.1021/jm301674z BindingDB Entry DOI: 10.7270/Q23N24QX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457596 (CHEMBL4205656) Show SMILES C[C@]1(C=COC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:2,6| Show InChI InChI=1S/C18H14FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450847 (CHEMBL4207608) Show SMILES CC(C)C1(C)Nc2cc(sc2C(=O)N1)-c1ccncc1 Show InChI InChI=1S/C15H17N3OS/c1-9(2)15(3)17-11-8-12(10-4-6-16-7-5-10)20-13(11)14(19)18-15/h4-9,17H,1-3H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450839 (CHEMBL4211971) Show SMILES O=C1NC2(CCCC2)Nc2cc(sc12)-c1ccncc1 Show InChI InChI=1S/C15H15N3OS/c19-14-13-11(17-15(18-14)5-1-2-6-15)9-12(20-13)10-3-7-16-8-4-10/h3-4,7-9,17H,1-2,5-6H2,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM99471 (US8497274, 32) Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged wild type BRAF (unknown origin) expressed in baculovirus system using GST-MEK1(K96R) as substrate after 20 mins				J Med Chem 56: 6478-94 (2013) Article DOI: 10.1021/jm400778d BindingDB Entry DOI: 10.7270/Q2W95BPS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457592 (CHEMBL4204742) Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)C=C(CF)OC(N)=N1)C#N |r,c:27,t:21| Show InChI InChI=1S/C20H17F2N5O2/c1-11-5-12(9-23)10-25-17(11)18(28)26-13-3-4-16(22)15(6-13)20(2)7-14(8-21)29-19(24)27-20/h3-7,10H,8H2,1-2H3,(H2,24,27)(H,26,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450858 (CHEMBL4209617) Show SMILES CN1c2cc(sc2C(=O)NC1(C)C)-c1cn[nH]c1 Show InChI InChI=1S/C12H14N4OS/c1-12(2)15-11(17)10-8(16(12)3)4-9(18-10)7-5-13-14-6-7/h4-6H,1-3H3,(H,13,14)(H,15,17)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450852 (CHEMBL4205039) Show SMILES CN1c2c(Br)c(sc2C(=O)NC1(C)C)-c1cn[nH]c1 Show InChI InChI=1S/C12H13BrN4OS/c1-12(2)16-11(18)10-8(17(12)3)7(13)9(19-10)6-4-14-15-5-6/h4-5H,1-3H3,(H,14,15)(H,16,18)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450850 (CHEMBL4210511) Show SMILES CN1c2cc(sc2C(=O)NC1(C)C)-c1ccncc1 Show InChI InChI=1S/C14H15N3OS/c1-14(2)16-13(18)12-10(17(14)3)8-11(19-12)9-4-6-15-7-5-9/h4-8H,1-3H3,(H,16,18)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50401288 (CHEMBL2204530) Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2)c1)c1ccc2nc(NC(C)=O)sc2n1 Show InChI InChI=1S/C26H23FN6O3S/c1-15(34)29-25-31-20-10-11-22(32-24(20)37-25)33(4)17-8-9-19(27)21(13-17)30-23(35)16-6-5-7-18(12-16)36-26(2,3)14-28/h5-13H,1-4H3,(H,30,35)(H,29,31,34)	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	10	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days				Bioorg Med Chem 20: 5600-15 (2012) Article DOI: 10.1016/j.bmc.2012.07.032 BindingDB Entry DOI: 10.7270/Q2765GH8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457589 (CHEMBL4205130) Show SMILES CC1=COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:5,t:1| Show InChI InChI=1S/C19H16FN5O2/c1-11-10-27-18(22)25-19(11,2)14-7-13(4-5-15(14)20)24-17(26)16-6-3-12(8-21)9-23-16/h3-7,9-10H,1-2H3,(H2,22,25)(H,24,26)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50219992 (ZANAMIVIR TFA) Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:9| Show InChI InChI=1S/C12H20N4O7.C2HF3O2/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;3-2(4,5)1(6)7/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);(H,6,7)/t5-,6+,8+,9+,10+;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11.4	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration by Sialidase inhibitory assay; range-5.1-10.2				Bioorg Med Chem Lett 12: 1925-8 (2002) BindingDB Entry DOI: 10.7270/Q2RB76SB
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50143084 (C-(2-Fluoro-1-phenyl-cyclopropyl)-methylamine | CH...) Show SMILES NCC1(CC1F)c1ccccc1 Show InChI InChI=1S/C10H12FN/c11-9-6-10(9,7-12)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2	PDB UniProtKB/SwissProt 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
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Compound was evaluated for inhibition of Microbial tyramine oxidase; Noncompetitive				J Med Chem 47: 1796-806 (2004) Article DOI: 10.1021/jm030398k BindingDB Entry DOI: 10.7270/Q21G0N12
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457601 (CHEMBL4207962) Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:8,t:2| Show InChI InChI=1S/C19H14ClF2N5O2/c1-19(6-12(7-21)29-18(24)27-19)13-5-11(2-3-15(13)22)26-17(28)16-14(20)4-10(8-23)9-25-16/h2-6,9H,7H2,1H3,(H2,24,27)(H,26,28)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253675 (CHEMBL4080367) Show SMILES O=c1[nH]c(CN2CCCC2)nc2cc(sc12)-c1ccncc1 Show InChI InChI=1S/C16H16N4OS/c21-16-15-12(9-13(22-15)11-3-5-17-6-4-11)18-14(19-16)10-20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,18,19,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50219992 (ZANAMIVIR TFA) Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:9| Show InChI InChI=1S/C12H20N4O7.C2HF3O2/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;3-2(4,5)1(6)7/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);(H,6,7)/t5-,6+,8+,9+,10+;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12.1	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration by Sialidase inhibitory assay; range-5.4-10.2				Bioorg Med Chem Lett 12: 1925-8 (2002) BindingDB Entry DOI: 10.7270/Q2RB76SB
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450855 (CHEMBL4218429) Show SMILES CCc1n[nH]cc1-c1cc2N(C)C(C)(C)NC(=O)c2s1 Show InChI InChI=1S/C14H18N4OS/c1-5-9-8(7-15-17-9)11-6-10-12(20-11)13(19)16-14(2,3)18(10)4/h6-7H,5H2,1-4H3,(H,15,17)(H,16,19)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50219982 (CHEMBL436160) Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9| Show InChI InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13.3	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of sialidase activity				Bioorg Med Chem Lett 12: 1921-4 (2002) BindingDB Entry DOI: 10.7270/Q2W37ZHP
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50219982 (CHEMBL436160) Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9| Show InChI InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13.3	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of influenza A sialidase in vitro.				Bioorg Med Chem Lett 12: 1925-8 (2002) BindingDB Entry DOI: 10.7270/Q2RB76SB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM205000 (I-72) Show SMILES NC1=N[C@@](C#C)([C@H]2COC[C@H]2O1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C20H17F2N5O4/c1-2-20(13-8-29-9-16(13)31-19(23)27-20)12-5-11(3-4-14(12)22)26-18(28)15-6-25-17(7-24-15)30-10-21/h1,3-7,13,16H,8-10H2,(H2,23,27)(H,26,28)/t13-,16+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13.6	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50450853 (CHEMBL4204540) Show SMILES CN1c2c(C)c(sc2C(=O)NC1(C)C)-c1cn[nH]c1 Show InChI InChI=1S/C13H16N4OS/c1-7-9-11(12(18)16-13(2,3)17(9)4)19-10(7)8-5-14-15-6-8/h5-6H,1-4H3,(H,14,15)(H,16,18)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression sys...				Bioorg Med Chem 25: 2133-2147 (2017) Article DOI: 10.1016/j.bmc.2017.02.021 BindingDB Entry DOI: 10.7270/Q29P3477
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50425731 (CHEMBL2316218) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1 |r| Show InChI InChI=1S/C28H43N5O3/c1-19(21-11-6-4-7-12-21)30-27(35)24-18-32-16-10-15-23(32)17-33(24)28(36)25(22-13-8-5-9-14-22)31-26(34)20(2)29-3/h4,6-7,11-12,19-20,22-25,29H,5,8-10,13-18H2,1-3H3,(H,30,35)(H,31,34)/t19-,20+,23-,24+,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...				J Med Chem 56: 1228-46 (2013) Article DOI: 10.1021/jm301674z BindingDB Entry DOI: 10.7270/Q23N24QX
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50401287 (CHEMBL2204531) Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(C)=O)sc2n1 Show InChI InChI=1S/C26H22ClFN6O3S/c1-14(35)30-25-32-18-10-11-21(33-24(18)38-25)34(4)15-8-9-17(28)19(12-15)31-23(36)16-6-5-7-20(22(16)27)37-26(2,3)13-29/h5-12H,1-4H3,(H,31,36)(H,30,32,35)	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	14	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days				Bioorg Med Chem 20: 5600-15 (2012) Article DOI: 10.1016/j.bmc.2012.07.032 BindingDB Entry DOI: 10.7270/Q2765GH8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457590 (CHEMBL4217881) Show SMILES COCC1=C[C@](C)(N=C(N)O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:3,7| Show InChI InChI=1S/C20H18FN5O3/c1-20(8-14(11-28-2)29-19(23)26-20)15-7-13(4-5-16(15)21)25-18(27)17-6-3-12(9-22)10-24-17/h3-8,10H,11H2,1-2H3,(H2,23,26)(H,25,27)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM50253669 (CHEMBL4061122) Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)-c1ccccc1 Show InChI InChI=1S/C16H12N4OS/c1-9-11(8-17-20-9)13-7-12-14(22-13)16(21)19-15(18-12)10-5-3-2-4-6-10/h2-8H,1H3,(H,17,20)(H,18,19,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus exp...				Bioorg Med Chem 25: 3658-3670 (2017) Article DOI: 10.1016/j.bmc.2017.04.044 BindingDB Entry DOI: 10.7270/Q26H4KTZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50570459 (CHEMBL4864591) Show SMILES CC#C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing wild type APP assessed as reduction in amyloid beta 42 level incubated for 18 hrs by AlphaLISA A...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50570459 (CHEMBL4864591) Show SMILES CC#C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair

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