Compile Data Set for Download or QSAR

Found 493 hits with Last Name = 'naud' and Initial = 'j'   

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
Cathepsin K (Homo sapiens (Human))	BDBM50113662 (1-(2,3-Dichloro-phenyl)-1H-[1,2,4]triazole-3-carbo...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(n2)-c2cccc(Cl)c2Cl)cc1 Show InChI InChI=1S/C24H28Cl2N6O3/c1-15(2)13-19(23(33)28-12-11-27-16-7-9-17(35-3)10-8-16)30-24(34)22-29-14-32(31-22)20-6-4-5-18(25)21(20)26/h4-10,14-15,19,27H,11-13H2,1-3H3,(H,28,33)(H,30,34)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Eq. constant (Ki) for inhibition of Cathepsin K was determined by progress curves, following hydrolysis of Z-Phe-Arg- Amc in the absence and presence...				J Med Chem 45: 2352-4 (2002) BindingDB Entry DOI: 10.7270/Q2DV1J73
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50113667 (4-Benzyloxy-N-{1-[2-(4-methoxy-phenylamino)-ethylc...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C29H35N3O4/c1-21(2)19-27(29(34)31-18-17-30-24-11-15-25(35-3)16-12-24)32-28(33)23-9-13-26(14-10-23)36-20-22-7-5-4-6-8-22/h4-16,21,27,30H,17-20H2,1-3H3,(H,31,34)(H,32,33)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Eq. constant (Ki) for inhibition of Cathepsin K was determined by progress curves, following hydrolysis of Z-Phe-Arg- Amc in the absence and presence...				J Med Chem 45: 2352-4 (2002) BindingDB Entry DOI: 10.7270/Q2DV1J73
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308093 (1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phe...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=S)n(Cc2cccc(OCCO)c2)c2ccc(OCC#C)cc12 Show InChI InChI=1S/C29H28N2O3S/c1-4-15-33-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(35)31(27)19-21-6-5-7-24(17-21)34-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176622 (US9115121, 13) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(Cl)c(c1)C(C)(C)O Show InChI InChI=1S/C21H22ClFN4O2/c1-21(2,28)16-12-14(6-9-17(16)22)18-25-19(27-20(26-18)29-3)24-11-10-13-4-7-15(23)8-5-13/h4-9,12,28H,10-11H2,1-3H3,(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176622 (US9115121, 13) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(Cl)c(c1)C(C)(C)O Show InChI InChI=1S/C21H22ClFN4O2/c1-21(2,28)16-12-14(6-9-17(16)22)18-25-19(27-20(26-18)29-3)24-11-10-13-4-7-15(23)8-5-13/h4-9,12,28H,10-11H2,1-3H3,(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Binding affinity to human CB2 receptor				Bioorg Med Chem Lett 24: 283-7 (2014) Article DOI: 10.1016/j.bmcl.2013.11.023 BindingDB Entry DOI: 10.7270/Q2ZC85VD
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10652 ((3S)-3-[(2S)-2-[(4S)-4-[(3S)-3-acetamido-3-formami...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1 |r| Show InChI InChI=1S/C29H40N4O11/c1-16(2)26(29(44)32-20(14-24(38)39)22(35)11-7-10-18-8-5-4-6-9-18)33-27(42)19(12-13-23(36)37)31-28(43)21(15-25(40)41)30-17(3)34/h4-6,8-9,16,19-21,26H,7,10-15H2,1-3H3,(H,30,34)(H,31,43)(H,32,44)(H,33,42)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21-,26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.771	n/a	n/a	n/a	n/a	7.0	37
Merck Research Laboratories					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				J Med Chem 47: 2466-74 (2004) Article DOI: 10.1021/jm0305523 BindingDB Entry DOI: 10.7270/Q24F1NZ4
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176645 (US9115121, 37) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(F)c2cccnc12 Show InChI InChI=1S/C21H17F2N5O/c1-29-21-27-19(16-8-9-17(23)15-3-2-11-24-18(15)16)26-20(28-21)25-12-10-13-4-6-14(22)7-5-13/h2-9,11H,10,12H2,1H3,(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176668 (US9115121, 65) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(Cl)c(OCC(N)=O)c1 Show InChI InChI=1S/C20H19ClFN5O3/c1-29-20-26-18(13-4-7-15(21)16(10-13)30-11-17(23)28)25-19(27-20)24-9-8-12-2-5-14(22)6-3-12/h2-7,10H,8-9,11H2,1H3,(H2,23,28)(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176606 (US9115121, 58) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(OC)c(c1)C(C)(C)O Show InChI InChI=1S/C22H25FN4O3/c1-22(2,28)17-13-15(7-10-18(17)29-3)19-25-20(27-21(26-19)30-4)24-12-11-14-5-8-16(23)9-6-14/h5-10,13,28H,11-12H2,1-4H3,(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176604 (US9115121, 46) Show SMILES COc1nc(NCCc2ccc(OC(F)F)cc2)nc(n1)-c1ccc(Cl)c(c1)C(C)(C)O Show InChI InChI=1S/C22H23ClF2N4O3/c1-22(2,30)16-12-14(6-9-17(16)23)18-27-20(29-21(28-18)31-3)26-11-10-13-4-7-15(8-5-13)32-19(24)25/h4-9,12,19,30H,10-11H2,1-3H3,(H,26,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308090 (1-(3-Ethoxy-4-methoxy-benzyl)-4-(4-isopropyl-pheny...) Show SMILES CCOc1cc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)ccc1OC Show InChI InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50494951 (CHEMBL3099054) Show SMILES CC(C)(O)c1cc(ccc1Cl)-c1nc(NCCc2ccc(F)cc2)nc(OCF)n1 Show InChI InChI=1S/C21H21ClF2N4O2/c1-21(2,29)16-11-14(5-8-17(16)22)18-26-19(28-20(27-18)30-12-23)25-10-9-13-3-6-15(24)7-4-13/h3-8,11,29H,9-10,12H2,1-2H3,(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Binding affinity to human CB2 receptor expressed in CHO cells				Bioorg Med Chem Lett 24: 283-7 (2014) Article DOI: 10.1016/j.bmcl.2013.11.023 BindingDB Entry DOI: 10.7270/Q2ZC85VD
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308081 (4-(4-Isopropyl-phenyl)-1-(4-methyl-benzyl)-6-propa...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccc(C)cc2)c2ccc(OCC#C)cc12 Show InChI InChI=1S/C28H26N2O2/c1-5-16-32-24-14-15-26-25(17-24)27(23-12-10-22(11-13-23)19(2)3)29-28(31)30(26)18-21-8-6-20(4)7-9-21/h1,6-15,17,19H,16,18H2,2-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308087 (4-(4-Isopropyl-phenyl)-1-(3-methyl-benzyl)-6-propa...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(C)c2)c2ccc(OCC#C)cc12 Show InChI InChI=1S/C28H26N2O2/c1-5-15-32-24-13-14-26-25(17-24)27(23-11-9-22(10-12-23)19(2)3)29-28(31)30(26)18-21-8-6-7-20(4)16-21/h1,6-14,16-17,19H,15,18H2,2-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [600-1027,R876K]/[600-1155] (Human immunodeficiency virus type 1)	BDBM10227 (5-chloro-2-ethyl-7-methyl-13-[(pyridin-4-ylsulfany...) Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3ccncc3)cnc12 Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 14: 739-42 (2004) Article DOI: 10.1016/j.bmcl.2003.11.049 BindingDB Entry DOI: 10.7270/Q2C53J2D
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308103 (CHEMBL590539 | N-{3-[4-(4-Isopropyl-pheny)-2-oxo-6...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(NC(=O)CN3CCN(C)CC3)c2)c2ccc(OCC#C)cc12 Show InChI InChI=1S/C34H37N5O3/c1-5-19-42-29-13-14-31-30(21-29)33(27-11-9-26(10-12-27)24(2)3)36-34(41)39(31)22-25-7-6-8-28(20-25)35-32(40)23-38-17-15-37(4)16-18-38/h1,6-14,20-21,24H,15-19,22-23H2,2-4H3,(H,35,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308108 (1-Benzyl-5-cyclopropylmethyl-6-hydroxy-4-(4-isopro...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccccc2)c2ccc(O)c(CC3CC3)c12 Show InChI InChI=1S/C28H28N2O2/c1-18(2)21-10-12-22(13-11-21)27-26-23(16-19-8-9-19)25(31)15-14-24(26)30(28(32)29-27)17-20-6-4-3-5-7-20/h3-7,10-15,18-19,31H,8-9,16-17H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176620 (US9115121, 11) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1cccc(c1)S(=O)(=O)NC1CC1 Show InChI InChI=1S/C21H22FN5O3S/c1-30-21-25-19(15-3-2-4-18(13-15)31(28,29)27-17-9-10-17)24-20(26-21)23-12-11-14-5-7-16(22)8-6-14/h2-8,13,17,27H,9-12H2,1H3,(H,23,24,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308089 (1-(3-Methoxy-benzyl)-4-(4-isopropyl-phenyl)-6-prop...) Show SMILES COc1cccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)c1 Show InChI InChI=1S/C28H26N2O3/c1-5-15-33-24-13-14-26-25(17-24)27(22-11-9-21(10-12-22)19(2)3)29-28(31)30(26)18-20-7-6-8-23(16-20)32-4/h1,6-14,16-17,19H,15,18H2,2-4H3	PDB UniProtKB/SwissProt 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
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176660 (US9115121, 53) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(Cl)c(c1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C22H23ClFN5O4S/c1-32-22-27-20(26-21(28-22)25-9-8-15-2-5-17(24)6-3-15)16-4-7-18(23)19(14-16)34(30,31)29-10-12-33-13-11-29/h2-7,14H,8-13H2,1H3,(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10654 ((3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO...) Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	37
Merck Research Laboratories					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				J Med Chem 47: 2466-74 (2004) Article DOI: 10.1021/jm0305523 BindingDB Entry DOI: 10.7270/Q24F1NZ4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [600-1027,R876K]/[600-1155] (Human immunodeficiency virus type 1)	BDBM2058 (2,8-disubstituted dipyridodiazepinone 41 | 2-Chlor...) Show SMILES CCN1c2nc(Cl)ccc2N(C)C(=O)c2cc(CSc3ccncc3)cnc12 Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 14: 739-42 (2004) Article DOI: 10.1016/j.bmcl.2003.11.049 BindingDB Entry DOI: 10.7270/Q2C53J2D
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50203364 (CHEMBL248310 | N-((S)-3-(2-(3-(1H-tetrazol-5-ylami...) Show SMILES CCCCCC[NH+](C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:19.19,6.6| Show InChI InChI=1S/C25H41N9O5/c1-7-9-10-11-12-33(6)14-18(35)16(13-20(36)37)26-22(38)17(8-2)34-15-19(25(3,4)5)27-21(23(34)39)28-24-29-31-32-30-24/h15-17H,7-14H2,1-6H3,(H,26,38)(H,36,37)(H2,27,28,29,30,31,32)/p+1/t16-,17?/m0/s1	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	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308091 (CHEMBL597194 | {3-[4-(4-Isopropyl-phenyl)-2-oxo-6-...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(OCC(O)=O)c2)c2ccc(OCC#C)cc12 Show InChI InChI=1S/C29H26N2O5/c1-4-14-35-24-12-13-26-25(16-24)28(22-10-8-21(9-11-22)19(2)3)30-29(34)31(26)17-20-6-5-7-23(15-20)36-18-27(32)33/h1,5-13,15-16,19H,14,17-18H2,2-3H3,(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176610 (US9115121, 69) Show SMILES COc1nc(NCCc2ccc(OCF)cc2)nc(n1)-c1ccc(Cl)c(c1)C(C)(C)O Show InChI InChI=1S/C22H24ClFN4O3/c1-22(2,29)17-12-15(6-9-18(17)23)19-26-20(28-21(27-19)30-3)25-11-10-14-4-7-16(8-5-14)31-13-24/h4-9,12,29H,10-11,13H2,1-3H3,(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308106 (5-Allyl-1-benzyl-6-hydroxy-4-(4-isopropyl-phenyl)-...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccccc2)c2ccc(O)c(CC=C)c12 Show InChI InChI=1S/C27H26N2O2/c1-4-8-22-24(30)16-15-23-25(22)26(21-13-11-20(12-14-21)18(2)3)28-27(31)29(23)17-19-9-6-5-7-10-19/h4-7,9-16,18,30H,1,8,17H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176654 (US9115121, 47) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1cc2ccccc2s1 Show InChI InChI=1S/C20H17FN4OS/c1-26-20-24-18(17-12-14-4-2-3-5-16(14)27-17)23-19(25-20)22-11-10-13-6-8-15(21)9-7-13/h2-9,12H,10-11H2,1H3,(H,22,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176656 (US9115121, 49) Show SMILES COc1nc(NCCc2ccc(OC(F)F)cc2)nc(n1)-c1cccc(OC)c1C(C)(C)O Show InChI InChI=1S/C23H26F2N4O4/c1-23(2,30)18-16(6-5-7-17(18)31-3)19-27-21(29-22(28-19)32-4)26-13-12-14-8-10-15(11-9-14)33-20(24)25/h5-11,20,30H,12-13H2,1-4H3,(H,26,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM20606 ((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...) Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r| Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4	n/a	3.10	n/a	n/a	7.4	22
Novartis Pharmaceuticals					Assay Description Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...				J Med Chem 46: 2945-57 (2003) Article DOI: 10.1021/jm030086h BindingDB Entry DOI: 10.7270/Q2H41PQQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM20606 ((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...) Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r| Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4	n/a	3.10	n/a	n/a	7.4	22
Novartis Pharmaceuticals					Assay Description Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...				J Med Chem 48: 364-79 (2005) Article DOI: 10.1021/jm040858p BindingDB Entry DOI: 10.7270/Q2CC0XZJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176666 (US9115121, 62) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(Cl)c(c1)S(=O)(=O)NC1CC1 Show InChI InChI=1S/C21H21ClFN5O3S/c1-31-21-26-19(25-20(27-21)24-11-10-13-2-5-15(23)6-3-13)14-4-9-17(22)18(12-14)32(29,30)28-16-7-8-16/h2-6,9,12,16,28H,7-8,10-11H2,1H3,(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [600-1027,R876K]/[600-1155] (Human immunodeficiency virus type 1)	BDBM10235 (13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]methyl}-2-...) Show SMILES CCN1c2nccc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12 Show InChI InChI=1S/C22H23N5OS/c1-5-27-20-18(22(28)26-19-13(2)6-7-23-21(19)27)10-16(11-24-20)12-29-17-8-14(3)25-15(4)9-17/h6-11H,5,12H2,1-4H3,(H,26,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 14: 739-42 (2004) Article DOI: 10.1016/j.bmcl.2003.11.049 BindingDB Entry DOI: 10.7270/Q2C53J2D
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308082 (1-(4-Ethyl-benzyl)-4-(4-isopropyl-phenyl)-6-propar...) Show SMILES CCc1ccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)cc1 Show InChI InChI=1S/C29H28N2O2/c1-5-17-33-25-15-16-27-26(18-25)28(24-13-11-23(12-14-24)20(3)4)30-29(32)31(27)19-22-9-7-21(6-2)8-10-22/h1,7-16,18,20H,6,17,19H2,2-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308084 (4-(4-Isopropyl-phenyl)-1-(4-methoxy-benzyl)-6-prop...) Show SMILES COc1ccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)cc1 Show InChI InChI=1S/C28H26N2O3/c1-5-16-33-24-14-15-26-25(17-24)27(22-10-8-21(9-11-22)19(2)3)29-28(31)30(26)18-20-6-12-23(32-4)13-7-20/h1,6-15,17,19H,16,18H2,2-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308080 (1-Benzyl-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccccc2)c2ccc(OCC#C)cc12 Show InChI InChI=1S/C27H24N2O2/c1-4-16-31-23-14-15-25-24(17-23)26(22-12-10-21(11-13-22)19(2)3)28-27(30)29(25)18-20-8-6-5-7-9-20/h1,5-15,17,19H,16,18H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50203361 ((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,18?/m0/s1	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	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176638 (US9115121, 30) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1cc2ccccc2o1 Show InChI InChI=1S/C20H17FN4O2/c1-26-20-24-18(17-12-14-4-2-3-5-16(14)27-17)23-19(25-20)22-11-10-13-6-8-15(21)9-7-13/h2-9,12H,10-11H2,1H3,(H,22,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [600-1027,R876K]/[600-1155] (Human immunodeficiency virus type 1)	BDBM10232 (5-chloro-13-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl...) Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3nc(C)cc(C)n3)cnc12 Show InChI InChI=1S/C21H21ClN6OS/c1-5-28-18-15(20(29)27-17-11(2)6-16(22)26-19(17)28)8-14(9-23-18)10-30-21-24-12(3)7-13(4)25-21/h6-9H,5,10H2,1-4H3,(H,27,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 14: 739-42 (2004) Article DOI: 10.1016/j.bmcl.2003.11.049 BindingDB Entry DOI: 10.7270/Q2C53J2D
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50113667 (4-Benzyloxy-N-{1-[2-(4-methoxy-phenylamino)-ethylc...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C29H35N3O4/c1-21(2)19-27(29(34)31-18-17-30-24-11-15-25(35-3)16-12-24)32-28(33)23-9-13-26(14-10-23)36-20-22-7-5-4-6-8-22/h4-16,21,27,30H,17-20H2,1-3H3,(H,31,34)(H,32,33)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin K in fluorescence assay				J Med Chem 45: 2352-4 (2002) BindingDB Entry DOI: 10.7270/Q2DV1J73
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50113669 (1-(2-Chloro-phenyl)-1H-[1,2,4]triazole-3-carboxyli...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(n2)-c2ccccc2Cl)cc1 Show InChI InChI=1S/C24H29ClN6O3/c1-16(2)14-20(23(32)27-13-12-26-17-8-10-18(34-3)11-9-17)29-24(33)22-28-15-31(30-22)21-7-5-4-6-19(21)25/h4-11,15-16,20,26H,12-14H2,1-3H3,(H,27,32)(H,29,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human cathepsin K in fluorescence assay				J Med Chem 45: 2352-4 (2002) BindingDB Entry DOI: 10.7270/Q2DV1J73
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308107 (1-Benzyl-6-hydroxy-4-(4-isopropyl-phenyl)-5-propyl...) Show SMILES CCCc1c(O)ccc2n(Cc3ccccc3)c(=O)nc(-c3ccc(cc3)C(C)C)c12 Show InChI InChI=1S/C27H28N2O2/c1-4-8-22-24(30)16-15-23-25(22)26(21-13-11-20(12-14-21)18(2)3)28-27(31)29(23)17-19-9-6-5-7-10-19/h5-7,9-16,18,30H,4,8,17H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50203364 (CHEMBL248310 | N-((S)-3-(2-(3-(1H-tetrazol-5-ylami...) Show SMILES CCCCCC[NH+](C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:19.19,6.6| Show InChI InChI=1S/C25H41N9O5/c1-7-9-10-11-12-33(6)14-18(35)16(13-20(36)37)26-22(38)17(8-2)34-15-19(25(3,4)5)27-21(23(34)39)28-24-29-31-32-30-24/h15-17H,7-14H2,1-6H3,(H,26,38)(H,36,37)(H2,27,28,29,30,31,32)/p+1/t16-,17?/m0/s1	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	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [600-1027,R876K]/[600-1155] (Human immunodeficiency virus type 1)	BDBM10234 (13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]methyl}-2-...) Show SMILES CCN1c2nc(F)cc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12 Show InChI InChI=1S/C22H22FN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 14: 739-42 (2004) Article DOI: 10.1016/j.bmcl.2003.11.049 BindingDB Entry DOI: 10.7270/Q2C53J2D
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176602 (US9115121, 18) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1cc2c(Cl)cccc2[nH]1 Show InChI InChI=1S/C20H17ClFN5O/c1-28-20-26-18(17-11-14-15(21)3-2-4-16(14)24-17)25-19(27-20)23-10-9-12-5-7-13(22)8-6-12/h2-8,11,24H,9-10H2,1H3,(H,23,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [600-1027,R876K]/[600-1155] (Human immunodeficiency virus type 1)	BDBM10230 (5-chloro-13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]m...) Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12 Show InChI InChI=1S/C22H22ClN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 14: 739-42 (2004) Article DOI: 10.1016/j.bmcl.2003.11.049 BindingDB Entry DOI: 10.7270/Q2C53J2D
					More data for this Ligand-Target Pair
Extracellular calcium-sensing receptor (Homo sapiens (Human))	BDBM50308092 (1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phe...) Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(OCCO)c2)c2ccc(OCC#C)cc12 Show InChI InChI=1S/C29H28N2O4/c1-4-15-34-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(33)31(27)19-21-6-5-7-24(17-21)35-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...				J Med Chem 53: 2250-63 (2010) Article DOI: 10.1021/jm901811v BindingDB Entry DOI: 10.7270/Q2Q240BT
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10653 ((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...) Show SMILES CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl |r| Show InChI InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7.95	n/a	n/a	n/a	n/a	7.0	37
Merck Research Laboratories					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				J Med Chem 47: 2466-74 (2004) Article DOI: 10.1021/jm0305523 BindingDB Entry DOI: 10.7270/Q24F1NZ4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176623 (US9115121, 14) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(F)c(c1)C(C)(C)O Show InChI InChI=1S/C21H22F2N4O2/c1-21(2,28)16-12-14(6-9-17(16)23)18-25-19(27-20(26-18)29-3)24-11-10-13-4-7-15(22)8-5-13/h4-9,12,28H,10-11H2,1-3H3,(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Patent					Assay Description Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 28...				US Patent US9115121 (2015) BindingDB Entry DOI: 10.7270/Q23N225X
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [600-1027,R876K]/[600-1155] (Human immunodeficiency virus type 1)	BDBM10233 (13-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-5-chloro-...) Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3nc4ccccc4o3)cnc12 Show InChI InChI=1S/C22H18ClN5O2S/c1-3-28-19-14(21(29)27-18-12(2)8-17(23)26-20(18)28)9-13(10-24-19)11-31-22-25-15-6-4-5-7-16(15)30-22/h4-10H,3,11H2,1-2H3,(H,27,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 14: 739-42 (2004) Article DOI: 10.1016/j.bmcl.2003.11.049 BindingDB Entry DOI: 10.7270/Q2C53J2D
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50203361 ((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,18?/m0/s1	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	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair

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