Compile Data Set for Download or QSAR

Found 136 hits Enz. Inhib. hit(s) with all data for entry = 50008312   

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
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50517882 (CHEMBL4449096) Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1cccnc1 |r| Show InChI InChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28?,29-/m0/s1	PDB MMDB NCI pathway 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
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) cells using succinylALPF-p-nitroanilide as substrate by fluorescence p...				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50008984 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells at pH 7.4				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50502780 (CHEMBL4471584) Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1F)c1ccccc1 Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells at pH 6.5				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50001465 ((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50502780 (CHEMBL4471584) Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1F)c1ccccc1 Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells at pH 5.5				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50517881 (CHEMBL4548397) Show SMILES CC1(C)CCc2cc3C(=CC(F)Nc3cc2N1)C(F)(F)F |c:8| Show InChI InChI=1S/C15H16F4N2/c1-14(2)4-3-8-5-9-10(15(17,18)19)6-13(16)20-12(9)7-11(8)21-14/h5-7,13,20-21H,3-4H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human androgen receptor				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50502780 (CHEMBL4471584) Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1F)c1ccccc1 Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells at pH 7.4				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50400862 (CHEMBL2205015) Show SMILES COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1cccnc1 |r| Show InChI InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28?,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) cells using succinylALPF-p-nitroanilide as substrate by fluorescence p...				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50517899 (CHEMBL4447539) Show SMILES CC1(C)CCc2cc3C(=CC(Nc3cc2N1)C#N)C(F)(F)F |c:8| Show InChI InChI=1S/C16H16F3N3/c1-15(2)4-3-9-5-11-12(16(17,18)19)6-10(8-20)21-14(11)7-13(9)22-15/h5-7,10,21-22H,3-4H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human androgen receptor				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50063127 (8,8-Dimethyl-4-trifluoromethyl-6,7,8,9-tetrahydro-...) Show SMILES CC1(C)CCc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F Show InChI InChI=1S/C15H15F3N2O/c1-14(2)4-3-8-5-9-10(15(16,17)18)6-13(21)19-12(9)7-11(8)20-14/h5-7,20H,3-4H2,1-2H3,(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human androgen receptor				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate Con1) (HCV))	BDBM50110125 (2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...) Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(O)=O Show InChI InChI=1S/C44H56F2N6O14/c1-24(53)47-31(23-36(58)59)42(63)48-29(18-20-35(56)57)40(61)52-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(64)49-28(17-19-34(54)55)39(60)50-30(21-25-11-5-2-6-12-25)41(62)51-32(44(65)66)22-33(45)46/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t28-,29-,30-,31-,32-,38-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of HCV NS3 protease				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50517920 (CHEMBL4572725) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C28H36N4O8/c1-17(2)12-22(28(38)39)32-27(37)23(14-18-6-4-3-5-7-18)40-25(35)16-30-24(34)15-31-26(36)21(29)13-19-8-10-20(33)11-9-19/h3-11,17,21-23,33H,12-16,29H2,1-2H3,(H,30,34)(H,31,36)(H,32,37)(H,38,39)/t21-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate Con1) (HCV))	BDBM50084685 (4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...) Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O Show InChI InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of HCV NS3 protease				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50517888 (CHEMBL4442842) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)\C=C(/F)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C29H37FN4O6/c1-18(2)12-25(29(39)40)34-27(37)21(13-19-6-4-3-5-7-19)15-22(30)16-32-26(36)17-33-28(38)24(31)14-20-8-10-23(35)11-9-20/h3-11,15,18,21,24-25,35H,12-14,16-17,31H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H,39,40)/b22-15-/t21-,24+,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50517889 (CHEMBL4567560) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=S)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C28H37N5O6S/c1-17(2)12-23(28(38)39)33-27(37)22(14-18-6-4-3-5-7-18)32-25(40)16-30-24(35)15-31-26(36)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,36)(H,32,40)(H,33,37)(H,38,39)/t21-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50517912 (CHEMBL4586690) Show SMILES Cl.[H][C@@]12CCCN1[C@@H](c1ccc(cc1)C(N)=N)[C@@]1([H])C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@]21[H] |r| Show InChI InChI=1S/C23H23FN4O2.ClH/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26;/h3-10,17-20H,1-2,11-12H2,(H3,25,26);1H/t17-,18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517913 (CHEMBL4449060) Show SMILES N#Cc1nc(nc(n1)N1CCOCC1)N(Cc1cccnc1)C1CCCC1 Show InChI InChI=1S/C19H23N7O/c20-12-17-22-18(25-8-10-27-11-9-25)24-19(23-17)26(16-5-1-2-6-16)14-15-4-3-7-21-13-15/h3-4,7,13,16H,1-2,5-6,8-11,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517897 (CHEMBL4520591) Show SMILES Fc1cccc(F)c1CN(C1CCCC1)c1nc(nc(n1)N1CCOCC1)C#N Show InChI InChI=1S/C20H22F2N6O/c21-16-6-3-7-17(22)15(16)13-28(14-4-1-2-5-14)20-25-18(12-23)24-19(26-20)27-8-10-29-11-9-27/h3,6-7,14H,1-2,4-5,8-11,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517914 (CHEMBL4447613) Show SMILES Fc1ccc(CN(C2CCCC2)c2nc(nc(n2)N2CCOCC2)C#N)c(F)c1 Show InChI InChI=1S/C20H22F2N6O/c21-15-6-5-14(17(22)11-15)13-28(16-3-1-2-4-16)20-25-18(12-23)24-19(26-20)27-7-9-29-10-8-27/h5-6,11,16H,1-4,7-10,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517906 (CHEMBL4450100) Show SMILES N#Cc1nc(nc(n1)N1CCOCC1)N(Cc1cnccn1)C1CCCC1 Show InChI InChI=1S/C18H22N8O/c19-11-16-22-17(25-7-9-27-10-8-25)24-18(23-16)26(15-3-1-2-4-15)13-14-12-20-5-6-21-14/h5-6,12,15H,1-4,7-10,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517895 (CHEMBL4458348) Show SMILES N#Cc1nc(nc(n1)N1CCOCC1)N(Cc1ccncc1)C1CCCC1 Show InChI InChI=1S/C19H23N7O/c20-13-17-22-18(25-9-11-27-12-10-25)24-19(23-17)26(16-3-1-2-4-16)14-15-5-7-21-8-6-15/h5-8,16H,1-4,9-12,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50517894 (CHEMBL4529851) Show SMILES Cl.[H][C@@]12CCCN1[C@@H](c1ccc(cc1)C(N)=N)[C@@]1([H])C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@@]21[H] |r| Show InChI InChI=1S/C23H23ClN4O2.ClH/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26;/h3-10,17-20H,1-2,11-12H2,(H3,25,26);1H/t17-,18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517898 (CHEMBL4547962) Show SMILES Fc1cccc(CN(C2CCCC2)c2nc(nc(n2)N2CCOCC2)C#N)c1 Show InChI InChI=1S/C20H23FN6O/c21-16-5-3-4-15(12-16)14-27(17-6-1-2-7-17)20-24-18(13-22)23-19(25-20)26-8-10-28-11-9-26/h3-5,12,17H,1-2,6-11,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517896 (CHEMBL4542729) Show SMILES Fc1ccc(F)c(CN(C2CCCC2)c2nc(nc(n2)N2CCOCC2)C#N)c1 Show InChI InChI=1S/C20H22F2N6O/c21-15-5-6-17(22)14(11-15)13-28(16-3-1-2-4-16)20-25-18(12-23)24-19(26-20)27-7-9-29-10-8-27/h5-6,11,16H,1-4,7-10,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517917 (CHEMBL4585022) Show SMILES N#Cc1nc(nc(n1)N1CCOCC1)N(Cc1ccncn1)C1CCCC1 Show InChI InChI=1S/C18H22N8O/c19-11-16-22-17(25-7-9-27-10-8-25)24-18(23-16)26(15-3-1-2-4-15)12-14-5-6-20-13-21-14/h5-6,13,15H,1-4,7-10,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50517891 (CHEMBL4529907) Show SMILES Cl.[H][C@@]12CCCN1[C@@H](c1ccc(cc1)C(N)=N)[C@@]1([H])C(=O)N(Cc3ccc(F)cc3F)C(=O)[C@@]21[H] |r| Show InChI InChI=1S/C23H22F2N4O2.ClH/c24-15-8-7-14(16(25)10-15)11-29-22(30)18-17-2-1-9-28(17)20(19(18)23(29)31)12-3-5-13(6-4-12)21(26)27;/h3-8,10,17-20H,1-2,9,11H2,(H3,26,27);1H/t17-,18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50517905 (CHEMBL4441462) Show SMILES Cl.[H][C@@]12CCCN1[C@@H](c1ccc(cc1)C(N)=N)[C@@]1([H])C(=O)N(Cc3ccccc3)C(=O)[C@@]21[H] |r| Show InChI InChI=1S/C23H24N4O2.ClH/c24-21(25)16-10-8-15(9-11-16)20-19-18(17-7-4-12-26(17)20)22(28)27(23(19)29)13-14-5-2-1-3-6-14;/h1-3,5-6,8-11,17-20H,4,7,12-13H2,(H3,24,25);1H/t17-,18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50517893 (CHEMBL4461448) Show SMILES Cl.[H][C@@]12CCCN1[C@@H](c1ccc(cc1)C(N)=N)[C@@]1([H])C(=O)N(Cc3cccc(F)c3)C(=O)[C@@]21[H] |r| Show InChI InChI=1S/C23H23FN4O2.ClH/c24-16-4-1-3-13(11-16)12-28-22(29)18-17-5-2-10-27(17)20(19(18)23(28)30)14-6-8-15(9-7-14)21(25)26;/h1,3-4,6-9,11,17-20H,2,5,10,12H2,(H3,25,26);1H/t17-,18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517883 (CHEMBL4440567) Show SMILES N#Cc1nc(nc(n1)N1CCOCC1)N(Cc1ncccn1)C1CCCC1 Show InChI InChI=1S/C18H22N8O/c19-12-15-22-17(25-8-10-27-11-9-25)24-18(23-15)26(14-4-1-2-5-14)13-16-20-6-3-7-21-16/h3,6-7,14H,1-2,4-5,8-11,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50517892 (CHEMBL4513358) Show SMILES Cl.[H][C@@]12CCCN1[C@@H](c1ccc(cc1)C(N)=N)[C@@]1([H])C(=O)N(Cc3cccc(F)c3F)C(=O)[C@@]21[H] |r| Show InChI InChI=1S/C23H22F2N4O2.ClH/c24-15-4-1-3-14(19(15)25)11-29-22(30)17-16-5-2-10-28(16)20(18(17)23(29)31)12-6-8-13(9-7-12)21(26)27;/h1,3-4,6-9,16-18,20H,2,5,10-11H2,(H3,26,27);1H/t16-,17-,18-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50517911 (CHEMBL4574796) Show SMILES Cl.[H][C@@]12CCCN1[C@@H](c1ccc(cc1)C(N)=N)[C@@]1([H])C(=O)N(Cc3ccccc3F)C(=O)[C@@]21[H] |r| Show InChI InChI=1S/C23H23FN4O2.ClH/c24-16-5-2-1-4-15(16)12-28-22(29)18-17-6-3-11-27(17)20(19(18)23(28)30)13-7-9-14(10-8-13)21(25)26;/h1-2,4-5,7-10,17-20H,3,6,11-12H2,(H3,25,26);1H/t17-,18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50517907 (CHEMBL4463262) Show SMILES Fc1ccc(CN(C2CCCC2)c2nc(nc(n2)N2CCOCC2)C#N)cc1 Show InChI InChI=1S/C20H23FN6O/c21-16-7-5-15(6-8-16)14-27(17-3-1-2-4-17)20-24-18(13-22)23-19(25-20)26-9-11-28-12-10-26/h5-8,17H,1-4,9-12,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50517919 (CHEMBL4445059) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)\C=C\CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C29H38N4O6/c1-19(2)15-25(29(38)39)33-27(36)22(16-20-7-4-3-5-8-20)9-6-14-31-26(35)18-32-28(37)24(30)17-21-10-12-23(34)13-11-21/h3-13,19,22,24-25,34H,14-18,30H2,1-2H3,(H,31,35)(H,32,37)(H,33,36)(H,38,39)/b9-6+/t22-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	587	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate Con1) (HCV))	BDBM50110118 (2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...) Show SMILES CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(O)=O Show InChI InChI=1S/C44H58N6O14/c1-3-29(44(63)64)46-41(60)32(23-26-13-7-4-8-14-26)49-39(58)30(19-21-34(52)53)48-43(62)38(37(27-15-9-5-10-16-27)28-17-11-6-12-18-28)50-40(59)31(20-22-35(54)55)47-42(61)33(24-36(56)57)45-25(2)51/h5-6,9-12,15-18,26,29-33,37-38H,3-4,7-8,13-14,19-24H2,1-2H3,(H,45,51)(H,46,60)(H,47,61)(H,48,62)(H,49,58)(H,50,59)(H,52,53)(H,54,55)(H,56,57)(H,63,64)/t29-,30-,31-,32-,33-,38-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of HCV NS3 protease				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50517909 (CHEMBL4458079) Show SMILES COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r| Show InChI InChI=1S/C24H28F2N2O6/c1-31-19-13-17(14-20(32-2)21(19)33-3)24(25,26)23(30)28-11-5-9-18(28)22(29)34-12-6-8-16-7-4-10-27-15-16/h4,7,10,13-15,18H,5-6,8-9,11-12H2,1-3H3/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) cells using succinylALPF-p-nitroanilide as substrate by fluorescence p...				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50517900 (CHEMBL4567340) Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r| Show InChI InChI=1S/C24H28N2O7/c1-30-19-13-17(14-20(31-2)22(19)32-3)21(27)23(28)26-11-5-9-18(26)24(29)33-12-6-8-16-7-4-10-25-15-16/h4,7,10,13-15,18H,5-6,8-9,11-12H2,1-3H3/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) cells using succinylALPF-p-nitroanilide as substrate by fluorescence p...				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50517904 (CHEMBL4461049) Show SMILES C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(cc1)C(F)(F)F)Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C25H26Cl2F4N3/c1-34(2,16-17-4-10-21(26)22(27)14-17)13-3-12-32-24-15-19(28)7-11-23(24)33-20-8-5-18(6-9-20)25(29,30)31/h4-11,14-15,32-33H,3,12-13,16H2,1-2H3/q+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Competitive inhibition of trypanosoma cruzi trypanothione reductase				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50370691 (CHEMBL1628004) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(N)(=O)=O)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H23F2NO3S/c1-18-9-8-14-13-5-3-12(19(20,21)26(22,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,22,24,25)/t14-,15-,16+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase (unknown origin) at pH 8.8				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50517916 (CHEMBL4450332) Show SMILES C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(cc1)S(F)(F)(F)(F)F)Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C24H26Cl2F6N3S/c1-35(2,16-17-4-10-21(25)22(26)14-17)13-3-12-33-24-15-18(27)5-11-23(24)34-19-6-8-20(9-7-19)36(28,29,30,31)32/h4-11,14-15,33-34H,3,12-13,16H2,1-2H3/q+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Competitive inhibition of trypanosoma cruzi trypanothione reductase				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50366886 (CHEMBL1628110) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(O)(=O)=O)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H22F2O4S/c1-18-9-8-14-13-5-3-12(19(20,21)26(23,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)22/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,23,24,25)/t14-,15-,16+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50366886 (CHEMBL1628110) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(O)(=O)=O)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H22F2O4S/c1-18-9-8-14-13-5-3-12(19(20,21)26(23,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)22/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,23,24,25)/t14-,15-,16+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase (unknown origin) at pH 7				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50370691 (CHEMBL1628004) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(N)(=O)=O)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H23F2NO3S/c1-18-9-8-14-13-5-3-12(19(20,21)26(22,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,22,24,25)/t14-,15-,16+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase (unknown origin) at pH 7				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50517921 (CHEMBL4562780) Show SMILES CC(C)(C)c1ccc(Nc2ccc(F)cc2NCCC[N+](C)(C)Cc2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C28H35Cl2FN3/c1-28(2,3)21-8-11-23(12-9-21)33-26-14-10-22(31)18-27(26)32-15-6-16-34(4,5)19-20-7-13-24(29)25(30)17-20/h7-14,17-18,32-33H,6,15-16,19H2,1-5H3/q+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Competitive inhibition of trypanosoma cruzi trypanothione reductase				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50366886 (CHEMBL1628110) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(O)(=O)=O)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H22F2O4S/c1-18-9-8-14-13-5-3-12(19(20,21)26(23,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)22/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,23,24,25)/t14-,15-,16+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.47E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase (unknown origin) at pH 8.8				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50370690 (CHEMBL1628081) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(N)(=O)=O)ccc34)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H25NO3S/c1-19-9-8-15-14-4-2-12(11-24(20,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)21/h2,4,10,15-17H,3,5-9,11H2,1H3,(H2,20,22,23)/t15-,16-,17+,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.50E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase (unknown origin) at pH 7				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50366884 (CHEMBL1628109) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(O)(=O)=O)ccc34)[C@@H]1CCC2=O |r| Show InChI InChI=1S/C19H24O4S/c1-19-9-8-15-14-4-2-12(11-24(21,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)20/h2,4,10,15-17H,3,5-9,11H2,1H3,(H,21,22,23)/t15-,16-,17+,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	6.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial (Homo sapiens (Human))	BDBM50082127 (3-(ammoniomethyl)-2,6-difluorobenzenolate | 3-Amin...) Show SMILES [NH3+]Cc1ccc(F)c([O-])c1F Show InChI InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	6.30E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Competitive inhibition of GABA aminotransferase (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial (Homo sapiens (Human))	BDBM50073151 (4-(ammoniomethyl)-2,6-difluorobenzenolate | 4-Amin...) Show SMILES NCc1cc(F)c(O)c(F)c1 Show InChI InChI=1S/C7H7F2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H,3,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Competitive inhibition of GABA aminotransferase (unknown origin)				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (Homo sapiens (Human))	BDBM50340481 (Avodart | CHEMBL1200969 | DUTASTERIDE | GG-745 | G...) Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F |r,c:12| Show InChI InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human type 2 5alpha reductase				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50060440 (3-[3-(4-Benzyl-piperazin-1-yl)-propyl]-5-[1,2,4]tr...) Show SMILES C(CN1CCN(Cc2ccccc2)CC1)Cc1c[nH]c2ccc(cc12)-n1cnnc1 Show InChI InChI=1S/C24H28N6/c1-2-5-20(6-3-1)17-29-13-11-28(12-14-29)10-4-7-21-16-25-24-9-8-22(15-23(21)24)30-18-26-27-19-30/h1-3,5-6,8-9,15-16,18-19,25H,4,7,10-14,17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human 5HT1D expressed in CHO cells by [35S]-GTPgammaS binding assay				J Med Chem 61: 5822-5880 (2018) Article DOI: 10.1021/acs.jmedchem.7b01788 BindingDB Entry DOI: 10.7270/Q232008T
					More data for this Ligand-Target Pair

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