Compile Data Set for Download or QSAR

Found 1355 hits with Last Name = 'desjarlais' and Initial = 'rl'   

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
Coagulation factor XI (Homo sapiens (Human))	BDBM50598740 (CHEMBL5175227) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CCOC(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598738 (CHEMBL5204065) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](Cc1ccc(F)cc1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598739 (CHEMBL5188215) Show SMILES COCC[C@H](c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1)n1cc(cn1)-c1cnnn1C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598724 (CHEMBL5170592) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CCOC(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50598737 (CHEMBL5205631) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598741 (CHEMBL5204894) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](Cc1ccc(F)cc1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50290872 ((-)-rel-3-((4aR,12aS)-2-methyl-1,2,3,4,4a,5,12,12a...) Show SMILES CN1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c1cccc(O)c1 |r| Show InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598725 (CHEMBL5185397) Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598743 (CHEMBL5178223) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CCOC(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598734 (CHEMBL5197480) Show SMILES Cc1ncsc1-c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50598745 (CHEMBL5198823) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](Cc1ccn(n1)C(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598736 (CHEMBL5208095) Show SMILES Cn1cncc1-c1cnn(c1)[C@H](CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50598744 (CHEMBL5190323) Show SMILES Cn1nncc1-c1cnn(c1)[C@H](Cn1cc(F)cn1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50450528 (CHEMBL2051964) Show SMILES Cc1ccc(O)c(c1)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1 |r| Show InChI InChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50066647 (CHEMBL113724 | {(S)-3-Methyl-1-[3-oxo-1-(4-phenoxy...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C31H35N3O7S/c1-22(2)19-28(33-31(37)40-21-23-9-5-3-6-10-23)30(36)32-27-17-18-34(20-29(27)35)42(38,39)26-15-13-25(14-16-26)41-24-11-7-4-8-12-24/h3-16,22,27-28H,17-21H2,1-2H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50037121 (2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(=O)C(C)C Show InChI InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Apparent inhibition constant against recombinant HIV-1 protease				J Med Chem 37: 3100-7 (1994) BindingDB Entry DOI: 10.7270/Q2T72GG9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50598732 (CHEMBL5192284) Show SMILES [O-][n+]1cc(ccc1C(CC1CC1)n1cc(cn1)-c1c(F)cncc1Cl)-c1c(F)c(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50037124 ((R)-2-{(R)-2-[(S)-4-((S)-2-Benzyloxycarbonylamino-...) Show SMILES CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NCC(O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(O)=O Show InChI InChI=1S/C36H44N4O8/c1-23(2)31(35(45)46)40-34(44)29(20-26-15-9-5-10-16-26)37-21-30(41)32(42)28(19-25-13-7-4-8-14-25)39-33(43)24(3)38-36(47)48-22-27-17-11-6-12-18-27/h4-18,23-24,28-31,37,41H,19-22H2,1-3H3,(H,38,47)(H,39,43)(H,40,44)(H,45,46)/t24-,28-,29+,30?,31+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Apparent inhibition constant against recombinant HIV-1 protease				J Med Chem 37: 3100-7 (1994) BindingDB Entry DOI: 10.7270/Q2T72GG9
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50408519 (CHEMBL115357) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Relative binding affinity was measured for Cathepsin K				J Med Chem 41: 3923-7 (1998) Article DOI: 10.1021/jm980474x BindingDB Entry DOI: 10.7270/Q2Q81F87
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50408522 (CHEMBL126820) Show SMILES CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C28H38N6O7/c1-4-11-22(29-27(38)40-17-20-12-7-5-8-13-20)24(35)31-33-26(37)34-32-25(36)23(16-19(2)3)30-28(39)41-18-21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,4,11,16-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,32,36)(H2,33,34,37)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Relative binding affinity was measured for Cathepsin K				J Med Chem 41: 3923-7 (1998) Article DOI: 10.1021/jm980474x BindingDB Entry DOI: 10.7270/Q2Q81F87
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50061061 ((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...) Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(CC)C[C@@H]3Cc2c1C)c1cccc(O)c1 Show InChI InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50408520 (CHEMBL126352) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C26H34N6O7/c1-17(2)14-21(28-26(37)39-16-20-12-8-5-9-13-20)23(34)30-32-24(35)31-29-22(33)18(3)27-25(36)38-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,27,36)(H,28,37)(H,29,33)(H,30,34)(H2,31,32,35)/t18-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Relative binding affinity was measured for Cathepsin K				J Med Chem 41: 3923-7 (1998) Article DOI: 10.1021/jm980474x BindingDB Entry DOI: 10.7270/Q2Q81F87
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598742 (CHEMBL5182855) Show SMILES COCC[C@H](c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(Cl)nn1)n1cc(cn1)-c1cnnn1C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598729 (CHEMBL5195600) Show SMILES COC(=O)Nc1ccc(cc1)-c1cnn(c1)[C@H](CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Delta-type opioid receptor (MOUSE)	BDBM50290869 ((4aR,8aR)-7-Ethyl-4a-(3-hydroxy-phenyl)-3-methyl-4...) Show SMILES CCN(CC)C(=S)c1[nH]c2C[C@H]3CN(CC)CC[C@@]3(Cc2c1C)c1cccc(O)c1 Show InChI InChI=1S/C25H35N3OS/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-21-17(4)23(24(30)28(6-2)7-3)26-22(21)14-19(25)16-27/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598727 (CHEMBL5198338) Show SMILES COC(=O)Nc1ccc(cc1)-c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50598735 (CHEMBL5193267) Show SMILES Cn1nccc1-c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Delta-type opioid receptor (MOUSE)	BDBM50061061 ((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...) Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(CC)C[C@@H]3Cc2c1C)c1cccc(O)c1 Show InChI InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50061061 ((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...) Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(CC)C[C@@H]3Cc2c1C)c1cccc(O)c1 Show InChI InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50061063 ((4aR,8aS)-8a-(3-Hydroxy-phenyl)-3,6-dimethyl-4,4a,...) Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(C)C[C@@H]3Cc2c1C)c1cccc(O)c1 Show InChI InChI=1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11123 ((2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phen...) Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C20H19F2N3O/c21-15-7-8-17(18(22)11-15)14-5-3-13(4-6-14)10-19(24)20(26)25-9-1-2-16(25)12-23/h3-8,11,16,19H,1-2,9-10,24H2/t16-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.20	-49.4	n/a	n/a	n/a	n/a	n/a	7.4	25
Johnson & Johnson Pharmaceutical					Assay Description The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...				Bioorg Med Chem Lett 16: 123-8 (2006) Article DOI: 10.1016/j.bmcl.2005.09.037 BindingDB Entry DOI: 10.7270/Q2S180QJ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19807 (CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair				3D Structure (docked)
Delta-type opioid receptor (MOUSE)	BDBM50290866 ((4aR,8aR)-7-Ethyl-4a-(3-hydroxy-phenyl)-3-methyl-4...) Show SMILES CCOC(=O)c1[nH]c2C[C@H]3CN(CC)CC[C@@]3(Cc2c1C)c1cccc(O)c1 Show InChI InChI=1S/C23H30N2O3/c1-4-25-10-9-23(16-7-6-8-18(26)11-16)13-19-15(3)21(22(27)28-5-2)24-20(19)12-17(23)14-25/h6-8,11,17,24,26H,4-5,9-10,12-14H2,1-3H3/t17-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598730 (CHEMBL5204289) Show SMILES Cc1nc(N)ccc1-c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Delta-type opioid receptor (MOUSE)	BDBM50290868 ((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...) Show SMILES CCN1CC[C@@]2(Cc3[nH]c(C(=O)N(C(C)C)C(C)C)c(C)c3C[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C27H39N3O2/c1-7-29-12-11-27(20-9-8-10-22(31)13-20)15-24-23(14-21(27)16-29)19(6)25(28-24)26(32)30(17(2)3)18(4)5/h8-10,13,17-18,21,28,31H,7,11-12,14-16H2,1-6H3/t21-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19810 (CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair				3D Structure (docked)
Delta-type opioid receptor (MOUSE)	BDBM50290870 ((4aR,8aR)-4a-(3-Hydroxy-phenyl)-3,7-dimethyl-4,4a,...) Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@H]3CN(C)CC[C@@]3(Cc2c1C)c1cccc(O)c1 Show InChI InChI=1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-14-24(17-8-7-9-19(28)12-17)10-11-26(4)15-18(24)13-21(20)25-22/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11121 ((2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]p...) Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C20H20FN3O/c21-17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-19(23)20(25)24-11-1-2-18(24)13-22/h3-10,18-19H,1-2,11-12,23H2/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.10	-48.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Johnson & Johnson Pharmaceutical					Assay Description The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...				Bioorg Med Chem Lett 16: 123-8 (2006) Article DOI: 10.1016/j.bmcl.2005.09.037 BindingDB Entry DOI: 10.7270/Q2S180QJ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598731 (CHEMBL5198972) Show SMILES Nc1ccc(-c2cnn(c2)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)c(F)n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin K (Homo sapiens (Human))	BDBM50408521 (CHEMBL129773) Show SMILES CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C27H36N6O7/c1-4-21(28-26(37)39-16-19-11-7-5-8-12-19)23(34)30-32-25(36)33-31-24(35)22(15-18(2)3)29-27(38)40-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H2,32,33,36)/t21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Relative binding affinity was measured for Cathepsin K				J Med Chem 41: 3923-7 (1998) Article DOI: 10.1021/jm980474x BindingDB Entry DOI: 10.7270/Q2Q81F87
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50066648 (((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylme...) Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair				3D Structure (docked)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11122 ((2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]p...) Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1F)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C20H20FN3O/c21-18-6-2-1-5-17(18)15-9-7-14(8-10-15)12-19(23)20(25)24-11-3-4-16(24)13-22/h1-2,5-10,16,19H,3-4,11-12,23H2/t16-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.30	-47.2	n/a	n/a	n/a	n/a	n/a	7.4	25
Johnson & Johnson Pharmaceutical					Assay Description The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...				Bioorg Med Chem Lett 16: 123-8 (2006) Article DOI: 10.1016/j.bmcl.2005.09.037 BindingDB Entry DOI: 10.7270/Q2S180QJ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598733 (CHEMBL5188316) Show SMILES [O-][n+]1cc(ccc1C(CC1CC1)n1cc(cn1)-c1cncs1)-c1c(F)c(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Delta-type opioid receptor (MOUSE)	BDBM50290871 ((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...) Show SMILES CCN1CC[C@@]2(Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C23H31N3O2/c1-5-26-10-9-23(16-7-6-8-18(27)11-16)13-20-19(12-17(23)14-26)15(2)21(24-20)22(28)25(3)4/h6-8,11,17,24,27H,5,9-10,12-14H2,1-4H3/t17-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50598726 (CHEMBL5171252) Show SMILES COC(=O)Nc1ccc(cc1)-c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kappa-type opioid receptor (Mus musculus (Mouse))	BDBM50450528 (CHEMBL2051964) Show SMILES Cc1ccc(O)c(c1)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1 |r| Show InChI InChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	9.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates				Bioorg Med Chem Lett 7: 2967-2972 (1997) Article DOI: 10.1016/S0960-894X(97)10119-6 BindingDB Entry DOI: 10.7270/Q26110VD
					More data for this Ligand-Target Pair
Complement C1s subcomponent (Homo sapiens (Human))	BDBM50182163 (4-[7-bromo-1-(2,5-difluoro-benzyl)-1H-benzoimidazo...) Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(F)ccc3F)cnc2c1)C(N)=N Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of C1S				Bioorg Med Chem Lett 16: 2200-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.036 BindingDB Entry DOI: 10.7270/Q2251HSV
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50079596 (((S)-1-{N'-[2-((S)-1-Benzyloxycarbonylamino-3-meth...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc(n1)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested for its inhibitory activity against human osteoclast cathepsin K				Bioorg Med Chem Lett 9: 1907-10 (1999) BindingDB Entry DOI: 10.7270/Q2M61JGJ
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Homo sapiens (Human))	BDBM50408515 (CHEMBL338770) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C29H33N5O6/c1-20(2)17-24(30-29(38)40-19-22-13-7-4-8-14-22)27(36)32-34-28(37)33-31-26(35)23-15-9-10-16-25(23)39-18-21-11-5-3-6-12-21/h3-16,20,24H,17-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Relative binding affinity was measured for Cathepsin K				J Med Chem 41: 3923-7 (1998) Article DOI: 10.1021/jm980474x BindingDB Entry DOI: 10.7270/Q2Q81F87
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11118 ((2S)-1-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]p...) Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	-45.0	n/a	n/a	n/a	n/a	n/a	7.4	25
Johnson & Johnson Pharmaceutical					Assay Description The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...				Bioorg Med Chem Lett 16: 123-8 (2006) Article DOI: 10.1016/j.bmcl.2005.09.037 BindingDB Entry DOI: 10.7270/Q2S180QJ
					More data for this Ligand-Target Pair

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