Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2218   

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
Androgen receptor (Homo sapiens (Human))	BDBM18188 (4-[(1S,7aR)-1-hydroxy-7-methyl-5-oxo-2,3,5,7a-tetr...) Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)C(=C2C)c1ccc(C#N)c(Cl)c1C |r,c:10| Show InChI InChI=1S/C16H15ClN2O2/c1-8-11(4-3-10(7-18)14(8)17)13-9(2)15-12(20)5-6-19(15)16(13)21/h3-4,12,15,20H,5-6H2,1-2H3/t12-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	0.5	-52.6	n/a	n/a	2	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18183 (4-[(1S,7R,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...) Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@H]2CC)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13+,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	-51.7	n/a	n/a	2.60	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18178 (4-[(1R,7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...) Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	-51.1	n/a	n/a	2.5	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18177 (4-[(1S,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...) Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2CC)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13-,15+/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	0.900	-51.1	n/a	n/a	1.80	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18184 (4-[(1R,7R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...) Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12+,13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1	-50.9	n/a	n/a	2.90	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18173 (4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...) Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)| Show InChI InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.40	-50.0	n/a	n/a	0.700	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18176 (4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...) Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2C)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	-49.9	n/a	n/a	5.20	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18180 (4-[(1R,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...) Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@@H]2CC)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13+,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.60	-49.7	n/a	n/a	7.10	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18181 (4-[(1S,7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...) Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12-,13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.90	-49.3	n/a	n/a	48	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18174 (4-[(7R,7aR)-7-hydroxy-3-oxo-hexahydro-1H-pyrrolo[1...) Show SMILES [H][C@]12CN(C(=O)N1CC[C@H]2O)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)18-7-11-12(19)4-5-17(11)14(18)20/h2-3,11-12,19H,4-5,7H2,1H3/t11-,12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2	-49.2	n/a	n/a	15	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18175 (4-[(3aR,4R,6aS)-4-hydroxy-1-oxo-octahydrocyclopent...) Show SMILES [H][C@]12CN(C(=O)[C@@]1([H])CC[C@H]2O)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H15ClN2O2/c1-8-12(4-2-9(6-17)14(8)16)18-7-11-10(15(18)20)3-5-13(11)19/h2,4,10-11,13,19H,3,5,7H2,1H3/t10-,11-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	2.20	-48.9	n/a	n/a	20	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18186 (4-[(1S,7R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...) Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@@H]2C(F)(F)F)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12+,13+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.20	-48.9	n/a	n/a	2.10	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18185 (4-[(1R,7R,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...) Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@@H]2CC)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.30	-48.8	n/a	n/a	7.40	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18182 (4-[(1S,7R,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...) Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@H]2C)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12+,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.90	-48.2	n/a	n/a	13	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18171 (4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...) Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)| Show InChI InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	3.20	-48.0	n/a	n/a	2.30	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18179 (4-[(1R,7S,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...) Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@@H]2C)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12+,14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	4	-47.5	n/a	n/a	87	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18187 (4-[(1R,7R,7aR)-7-hydroxy-3-oxo-1-(propan-2-yl)-hex...) Show SMILES [H][C@@]12[C@H](O)CCN1C(=O)N([C@@H]2C(C)C)c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C17H20ClN3O2/c1-9(2)15-16-13(22)6-7-20(16)17(23)21(15)12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15-16,22H,6-7H2,1-3H3/t13-,15-,16+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	23	-43.2	n/a	n/a	108	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...				J Med Chem 50: 3015-3025 (2007) Article DOI: 10.1021/jm070312d BindingDB Entry DOI: 10.7270/Q24F1P1F
					More data for this Ligand-Target Pair