Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 2217   

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))	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.300	-53.8	n/a	n/a	2.80	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18162 ((1R,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4-diazatri...) Show SMILES Oc1c2[C@H]3CC[C@H](C3)n2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |r,wU:6.6,3.7,(12.2,-7.28,;12.6,-8.77,;11.56,-9.96,;10.02,-9.96,;9.25,-11.29,;10.02,-12.62,;11.56,-12.62,;10.02,-11.73,;12.33,-11.29,;13.87,-10.92,;15.03,-11.93,;14,-9.4,;15.49,-9,;16.07,-7.57,;17.59,-7.36,;18.54,-8.57,;20.06,-8.36,;20.83,-9.69,;20.64,-6.93,;17.96,-10,;18.91,-11.21,;18.34,-12.64,;16.81,-12.86,;15.86,-11.64,;16.44,-10.22,)| Show InChI InChI=1S/C18H15N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,22H,5-6,9H2/t10-,11+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	385	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18165 ((6R)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-hexahydr...) Show SMILES O[C@@H]1Cc2c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n2C1 |r,wD:1.0,(-8.34,1.15,;-6.88,1.62,;-6.4,3.09,;-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,;4.45,1.37,;4.64,4.03,;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,;-4.39,1.62,;-5.63,.72,)| Show InChI InChI=1S/C16H13N3O5/c20-9-7-14-15(21)18(16(22)17(14)8-9)12-5-6-13(19(23)24)11-4-2-1-3-10(11)12/h1-6,9,20-21H,7-8H2/t9-/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	1.5	-49.9	n/a	n/a	320	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18169 ((7S,7aR)-7-hydroxy-2-(4-nitronaphthalen-1-yl)-hexa...) Show SMILES O[C@H]1CCn2c1c(O)n(-c1ccc([N+]([O-])=O)c3ccccc13)c2=O |r,wD: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,;4.45,1.37,;4.64,4.03,;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/C16H13N3O5/c20-13-7-8-17-14(13)15(21)18(16(17)22)11-5-6-12(19(23)24)10-4-2-1-3-9(10)11/h1-6,13,20-21H,7-8H2/t13-/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	281	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18164 (2-(4-nitronaphthalen-1-yl)-hexahydro-1H-pyrrolo[1,...) Show SMILES Oc1c2CCCn2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |(-3.62,5.53,;-3.62,3.99,;-4.86,3.09,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-2.85,1.62,;-1.94,.38,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;4.45,1.37,;4.64,4.03,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,)| Show InChI InChI=1S/C16H13N3O4/c20-15-14-6-3-9-17(14)16(21)18(15)12-7-8-13(19(22)23)11-5-2-1-4-10(11)12/h1-2,4-5,7-8,20H,3,6,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.70	-49.6	n/a	n/a	270	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18168 ((7R,7aS)-7-hydroxy-2-(4-nitronaphthalen-1-yl)-hexa...) Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc([N+]([O-])=O)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,;4.45,1.37,;4.64,4.03,;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/C16H13N3O5/c20-13-7-8-17-14(13)15(21)18(16(17)22)11-5-6-12(19(23)24)10-4-2-1-3-9(10)11/h1-6,13,20-21H,7-8H2/t13-/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	2.10	-49.0	n/a	n/a	1.5	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					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 Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18167 (4-(Tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c...) Show SMILES OC1CCn2c1c(O)n(-c1ccc([N+]([O-])=O)c3ccccc13)c2=O |(-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,;4.45,1.37,;4.64,4.03,;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/C16H13N3O5/c20-13-7-8-17-14(13)15(21)18(16(17)22)11-5-6-12(19(23)24)10-4-2-1-3-9(10)11/h1-6,13,20-21H,7-8H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.5	-47.8	n/a	n/a	4.40	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18166 ((6S)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-hexahydr...) Show SMILES O[C@H]1Cc2c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n2C1 |r,wU:1.0,(-8.34,1.15,;-6.88,1.62,;-6.4,3.09,;-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,;4.45,1.37,;4.64,4.03,;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,;-4.39,1.62,;-5.63,.72,)| Show InChI InChI=1S/C16H13N3O5/c20-9-7-14-15(21)18(16(22)17(14)8-9)12-5-6-13(19(23)24)11-4-2-1-3-10(11)12/h1-6,9,20-21H,7-8H2/t9-/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	4.30	-47.3	n/a	n/a	265	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18172 (4-[(7S,7aR)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...) Show SMILES O[C@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wD: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-/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	5.30	-46.8	60	n/a	1.30E+3	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18170 (4-{7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-a]...) Show SMILES OC1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |(-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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.5	-46.7	n/a	n/a	6.30	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18163 (4-[(1R,6R,7S)-3,5-dioxo-2,4-diazatricyclo[5.2.1.0^...) Show SMILES Oc1c2[C@H]3CC[C@H](C3)n2c(=O)n1-c1ccc(C#N)c2ccccc12 |r,wU:6.6,3.7,(12.2,-7.28,;12.6,-8.77,;11.56,-9.96,;10.02,-9.96,;9.25,-11.29,;10.02,-12.62,;11.56,-12.62,;10.02,-11.73,;12.33,-11.29,;13.87,-10.92,;15.03,-11.93,;14,-9.4,;15.49,-9,;16.07,-7.57,;17.59,-7.36,;18.54,-8.57,;20.06,-8.36,;21.55,-7.96,;17.96,-10,;18.91,-11.21,;18.34,-12.64,;16.81,-12.86,;15.86,-11.64,;16.44,-10.22,)| Show InChI InChI=1S/C19H15N3O2/c20-10-12-6-8-16(15-4-2-1-3-14(12)15)22-18(23)17-11-5-7-13(9-11)21(17)19(22)24/h1-4,6,8,11,13,23H,5,7,9H2/t11-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	24	-43.1	260	n/a	>1.00E+3	n/a	n/a	7.4	22
Bristol-Myers Squibb Company					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 49: 7596-9 (2006) Article DOI: 10.1021/jm061101w BindingDB Entry DOI: 10.7270/Q2862DQ9
					More data for this Ligand-Target Pair