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Compile Data Set for Download or QSAR

Found 1317 hits with Last Name = 'golla' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM29321
PNG
(oxazolidin-2-imine, 6d)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/O[C@@H]([C@@H]2[C@@H](O)CCN12)C(F)(F)F)C#N
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13-/m0/s1
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PubMed
0.200 -54.8n/an/a 19n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50215709
PNG
(CHEMBL1170 | Propionic acid (8R,9S,10R,13S,14S,17S...)
Show SMILES CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
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Article
PubMed
0.25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 17: 4487-90 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.007
BindingDB Entry DOI: 10.7270/Q2NV9HZ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29319
PNG
(oxazolidin-2-imine, 6b)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/OC[C@@H]2[C@@H](O)CCN12)C#N
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12+/m1/s1
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PubMed
0.300 -53.8n/an/a 14n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29320
PNG
(BMS-665139 | oxazolidin-2-imine, 6c)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/O[C@H]([C@@H]2[C@@H](O)CCN12)C(F)(F)F)C#N
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
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PubMed
0.300 -53.8n/an/a 0.200n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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
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PubMed
0.300 -53.8n/an/a 2.80n/an/a7.422



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
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM29323
PNG
(oxazolidin-2-imine, 6f)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/O[C@H]([C@@H]2[C@H](O)CCN12)C(F)(F)F)C#N
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12+,13-/m1/s1
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0.300 -53.8n/an/a 1.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50215713
PNG
(2-Chloro-4-((3aS,4R)-4-hydroxy-1,1,3-trioxo-tetrah...)
Show SMILES Cc1c(Cl)c(ccc1N1C(=O)[C@@H]2[C@H](O)CCN2S1(=O)=O)C#N
Show InChI InChI=1S/C13H12ClN3O4S/c1-7-9(3-2-8(6-15)11(7)14)17-13(19)12-10(18)4-5-16(12)22(17,20)21/h2-3,10,12,18H,4-5H2,1H3/t10-,12+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 17: 4487-90 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.007
BindingDB Entry DOI: 10.7270/Q2NV9HZ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18188
PNG
(4-[(1S,7aR)-1-hydroxy-7-methyl-5-oxo-2,3,5,7a-tetr...)
Show SMILES CC1=C(C(=O)N2CC[C@H](O)[C@@H]12)c1ccc(C#N)c(Cl)c1C
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
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0.5 -52.6n/an/a 2n/an/a7.422



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))
BDBM29324
PNG
(oxazolidin-2-imine, 6g)
Show SMILES CC(C)[C@H]1O\C(=N/c2ccc(C#N)c(Cl)c2C)N2CC[C@@H](O)[C@@H]12
Show InChI InChI=1S/C17H20ClN3O2/c1-9(2)16-15-13(22)6-7-21(15)17(23-16)20-12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15-16,22H,6-7H2,1-3H3/b20-17-/t13-,15+,16-/m1/s1
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PubMed
0.700 -51.7n/an/a 3.70n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205111
PNG
(3-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(Cl)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C14H12ClN3O3/c1-7-8(6-16)2-3-9(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
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0.700n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18183
PNG
(4-[(1S,7R,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES CC[C@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
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
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0.700 -51.7n/an/a 2.60n/an/a7.422



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))
BDBM29318
PNG
(oxazolidin-2-imine, 6a)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/OC[C@@H]2[C@H](O)CCN12)C#N
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12-/m1/s1
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PubMed
0.800 -51.4n/an/a 4.80n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18178
PNG
(4-[(1R,7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES Cc1c(Cl)c(ccc1N1[C@H]([C@@H]2[C@@H](O)CCN2C1=O)C(F)(F)F)C#N
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
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PubMed
0.900 -51.1n/an/a 2.5n/an/a7.422



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
PNG
(4-[(1S,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
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
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0.900 -51.1n/an/a 1.80n/an/a7.422



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))
BDBM18162
PNG
((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
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
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1 -50.9n/an/a 385n/an/a7.422



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))
BDBM18184
PNG
(4-[(1R,7R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES Cc1c(Cl)c(ccc1N1[C@H]([C@@H]2[C@H](O)CCN2C1=O)C(F)(F)F)C#N
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
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1 -50.9n/an/a 2.90n/an/a7.422



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))
BDBM50205116
PNG
(2-bromo-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro...)
Show SMILES Cc1c(Br)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12BrN3O3/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
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1.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205114
PNG
(2-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(F)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12FN3O3/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
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1.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18173
PNG
(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
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
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1.40 -50.0n/an/a 0.700n/an/a7.422



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
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18165
PNG
((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
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
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1.5 -49.9n/an/a 320n/an/a7.422



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))
BDBM50205096
PNG
(2-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1)c2=O
Show InChI InChI=1S/C13H10ClN3O3/c14-9-5-8(2-1-7(9)6-15)17-12(19)11-10(18)3-4-16(11)13(17)20/h1-2,5,10,18-19H,3-4H2/t10-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18176
PNG
(4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...)
Show SMILES C[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
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
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1.5 -49.9n/an/a 5.20n/an/a7.422



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))
BDBM18169
PNG
((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
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
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1.5 -49.9n/an/a 281n/an/a7.422



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
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
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1.5n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18180
PNG
(4-[(1R,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES CC[C@@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
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
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1.60 -49.7n/an/a 7.10n/an/a7.422



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))
BDBM18176
PNG
(4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...)
Show SMILES C[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
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
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1.60 -49.7n/an/a 5.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18164
PNG
(2-(4-nitronaphthalen-1-yl)-hexahydro-1H-pyrrolo[1,...)
Show SMILES Oc1c2CCCn2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12
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
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1.70 -49.6n/an/a 270n/an/a7.422



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))
BDBM29326
PNG
(guanidine derivative, 12)
Show SMILES CN1C[C@@H]2[C@H](O)CCN2\C1=N\c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1S/C15H17ClN4O/c1-9-11(4-3-10(7-17)14(9)16)18-15-19(2)8-12-13(21)5-6-20(12)15/h3-4,12-13,21H,5-6,8H2,1-2H3/b18-15+/t12-,13-/m1/s1
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1.90 -49.3n/an/a 44n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18181
PNG
(4-[(1S,7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES Cc1c(Cl)c(ccc1N1[C@@H]([C@@H]2[C@@H](O)CCN2C1=O)C(F)(F)F)C#N
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
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1.90 -49.3n/an/a 48n/an/a7.422



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
PNG
(4-[(7R,7aR)-7-hydroxy-3-oxo-hexahydro-1H-pyrrolo[1...)
Show SMILES Cc1c(Cl)c(ccc1N1C[C@@H]2[C@H](O)CCN2C1=O)C#N
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
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2 -49.2n/an/a 15n/an/a7.422



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
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
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2n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18173
PNG
(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
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
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2.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18168
PNG
((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
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
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2.10 -49.0n/an/a 1.5n/an/a7.422



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))
BDBM18173
PNG
(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
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
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2.11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 17: 4487-90 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.007
BindingDB Entry DOI: 10.7270/Q2NV9HZ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18186
PNG
(4-[(1S,7R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)...)
Show SMILES Cc1c(Cl)c(ccc1N1[C@@H]([C@@H]2[C@H](O)CCN2C1=O)C(F)(F)F)C#N
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
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2.20 -48.9n/an/a 2.10n/an/a7.422



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
PNG
(4-[(3aR,4R,6aS)-4-hydroxy-1-oxo-octahydrocyclopent...)
Show SMILES Cc1c(Cl)c(ccc1N1C[C@@H]2[C@H](O)CC[C@@H]2C1=O)C#N
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
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2.20 -48.9n/an/a 20n/an/a7.422



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))
BDBM29322
PNG
(oxazolidin-2-imine, 6e)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/O[C@@H]([C@@H]2[C@H](O)CCN12)C(F)(F)F)C#N
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12+,13+/m1/s1
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2.30 -48.8n/an/a 1.10n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18185
PNG
(4-[(1R,7R,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
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
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2.30 -48.8n/an/a 7.40n/an/a7.422



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
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100958
PNG
(CHEMBL3329562)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
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2.30n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50205100
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1c(ccc(C#N)c1C(F)(F)F)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H12F3N3O3/c1-7-9(3-2-8(6-19)11(7)15(16,17)18)21-13(23)12-10(22)4-5-20(12)14(21)24/h2-3,10,22-23H,4-5H2,1H3/t10-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18182
PNG
(4-[(1S,7R,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...)
Show SMILES C[C@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
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
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2.90 -48.2n/an/a 13n/an/a7.422



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))
BDBM50205113
PNG
(2-chloro-3-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1F)c2=O
Show InChI InChI=1S/C13H9ClFN3O3/c14-9-6(5-16)1-2-7(10(9)15)18-12(20)11-8(19)3-4-17(11)13(18)21/h1-2,8,19-20H,3-4H2/t8-/m1/s1
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3n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18171
PNG
(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
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
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3.20 -48.0n/an/a 2.30n/an/a7.422



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
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18171
PNG
(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
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
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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 17: 4487-90 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.007
BindingDB Entry DOI: 10.7270/Q2NV9HZ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18171
PNG
(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
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
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3.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18171
PNG
(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
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
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3.20 -48.0n/an/a 2.30n/an/a7.422



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
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50205102
PNG
(3-ethyl-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro...)
Show SMILES CCc1c(ccc(C#N)c1C(F)(F)F)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C16H14F3N3O3/c1-2-9-10(4-3-8(7-20)12(9)16(17,18)19)22-14(24)13-11(23)5-6-21(13)15(22)25/h3-4,11,23-24H,2,5-6H2,1H3/t11-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18167
PNG
(4-(Tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c...)
Show SMILES OC1CCn2c1c(O)n(-c1ccc([N+]([O-])=O)c3ccccc13)c2=O
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
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3.5 -47.8n/an/a 4.40n/an/a7.422



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))
BDBM50205103
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES COc1c(C)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H15N3O4/c1-8-10(4-3-9(7-16)13(8)22-2)18-14(20)12-11(19)5-6-17(12)15(18)21/h3-4,11,19-20H,5-6H2,1-2H3/t11-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239606
PNG
(CHEMBL4080667)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)[C@H]3O)c1ccccc1
Show InChI InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13?,14?,16?,17?,20-,21?
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3.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after...


J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
More data for this
Ligand-Target Pair
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