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Compile Data Set for Download or QSAR

Found 965 hits of ki data for polymerid = 1924,50002415   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (human))
BDBM50157823
PNG
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O
Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)

More data for this
Ligand-Target Pair
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
0.200 -13.8n/an/a 5.10n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 49: 6143-6 (2006)

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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0.200n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.200 -13.1n/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)

More data for this
Ligand-Target Pair
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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0.200n/an/an/a 5.10n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)

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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0.200 -13.8n/an/a 5.10n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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)

More data for this
Ligand-Target Pair
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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0.300 -13.5n/an/a 5.70n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 2486-96 (2007)

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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0.300 -12.9n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


Citation and Details
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 -12.9n/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)

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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0.300 -12.9n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.300 -12.9n/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)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18605
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-(difluorometh...)
Show SMILES FC(F)c1cc(=O)[nH]c2ccc(cc12)N(CC(F)(F)F)CC(F)(F)F
Show InChI InChI=1S/C14H10F8N2O/c15-12(16)9-4-11(25)23-10-2-1-7(3-8(9)10)24(5-13(17,18)19)6-14(20,21)22/h1-4,12H,5-6H2,(H,23,25)
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0.400n/an/an/a 0.5n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

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



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)

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 -12.6n/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)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157826
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C20H16N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-6,9-12,23-24H,7-8H2
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18607
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1,2-dih...)
Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(Br)c2c1
Show InChI InChI=1S/C13H9BrF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)
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0.5n/an/an/a 1n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50158075
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C19H14N2O4/c22-18-16-10-5-6-11(9-10)17(16)19(23)20(18)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-8,10-11,22-23H,9H2
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18578
PNG
(6-[bis(2,2-difluoroethyl)amino]-4-(trifluoromethyl...)
Show SMILES FC(F)CN(CC(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H11F7N2O/c15-11(16)5-23(6-12(17)18)7-1-2-10-8(3-7)9(14(19,20)21)4-13(24)22-10/h1-4,11-12H,5-6H2,(H,22,24)
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0.5 -13.2n/an/a 0.400n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18606
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-chloro-1,2-di...)
Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(Cl)c2c1
Show InChI InChI=1S/C13H9ClF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)
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0.5n/an/an/a 0.890n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50158078
PNG
((2S,6R)-4-(4-Bromo-3-trifluoromethyl-phenyl)-4-aza...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Br)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H11BrF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,22-23H,5H2
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human androgen receptor


J Med Chem 47: 4213-30 (2004)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50145862
PNG
(CHEMBL3765171)
Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
Show InChI InChI=1/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/s2
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0.680n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...


Citation and Details
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 -12.4n/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)

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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PubMed
0.700 -12.4n/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)

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)

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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0.800 -12.3n/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)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18216
PNG
((2R)-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluor...)
Show SMILES C[C@@H]1COc2cc3[nH]c(=O)cc(c3cc2N1CC(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H12F6N2O2/c1-7-5-25-12-4-10-8(2-11(12)23(7)6-14(16,17)18)9(15(19,20)21)3-13(24)22-10/h2-4,7H,5-6H2,1H3,(H,22,24)/t7-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells


Bioorg Med Chem Lett 18: 2967-71 (2008)

More data for this
Ligand-Target Pair
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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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells


Bioorg Med Chem Lett 18: 2967-71 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.900n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)

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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0.900 -12.2n/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)

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 -12.2n/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)

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 -12.1n/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)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50158075
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C19H14N2O4/c22-18-16-10-5-6-11(9-10)17(16)19(23)20(18)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-8,10-11,22-23H,9H2
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to androgen receptor of MDA-453 cells


Bioorg Med Chem Lett 15: 389-93 (2004)

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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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor of human MDA-453 cells


Bioorg Med Chem Lett 14: 6107-11 (2004)

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 -12.1n/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)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122646
PNG
(CHEMBL3623125)
Show SMILES C[C@]12C[C@@H](NS(=O)(=O)c3ccccc3F)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C24H19F4N3O5S/c1-22-10-17(30-37(34,35)16-6-4-3-5-15(16)25)23(2,36-22)19-18(22)20(32)31(21(19)33)13-8-7-12(11-29)14(9-13)24(26,27)28/h3-9,17-19,30H,10H2,1-2H3/t17-,18-,19+,22-,23+/s2
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1n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50372090
PNG
(CHEMBL403668)
Show SMILES CC12CCC(C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C17H15IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-4,7,21-22H,5-6H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 1910-5 (2008)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50258751
PNG
((R)-2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)-1,1,...)
Show SMILES O[C@](C=C)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C11H7Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h2-4,19H,1H2,(H,17,18)/t10-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50377413
PNG
(CHEMBL257379)
Show SMILES Cc1cccc(c1)[C@@H]1COc2cc3[nH]c(=O)cc(c3cc2N1CC(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H16F6N2O2/c1-11-3-2-4-12(5-11)17-9-31-18-8-15-13(6-16(18)29(17)10-20(22,23)24)14(21(25,26)27)7-19(30)28-15/h2-8,17H,9-10H2,1H3,(H,28,30)/t17-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells


Bioorg Med Chem Lett 18: 2967-71 (2008)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50049515
PNG
((S)-4-Methylene-3-[2-[7a-methyl-1-((E)-1,4,5-trime...)
Show SMILES CC(C)C(C)\C=C\C(C)C1CCC2\C(CCCC12C)=C\C=C1\C[C@@H](O)CCC1=C
Show InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20?,22?,25-,26?,27?,28?/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human Androgen receptor


J Med Chem 39: 1778-89 (1996)

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)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18193
PNG
(1-ethyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinoli...)
Show SMILES CCN1CCOc2cc3[nH]c(=O)cc(c3cc12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-2-19-3-4-21-12-7-10-8(5-11(12)19)9(14(15,16)17)6-13(20)18-10/h5-7H,2-4H2,1H3,(H,18,20)
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1.20 -12.7n/an/a 6.40n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 2486-96 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50377414
PNG
(CHEMBL402835)
Show SMILES FC(F)(F)CN1[C@@H](COc2cc3[nH]c(=O)cc(c3cc12)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C20H14F6N2O2/c21-19(22,23)10-28-15-6-12-13(20(24,25)26)7-18(29)27-14(12)8-17(15)30-9-16(28)11-4-2-1-3-5-11/h1-8,16H,9-10H2,(H,27,29)/t16-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells


Bioorg Med Chem Lett 18: 2967-71 (2008)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50373228
PNG
(CHEMBL253535)
Show SMILES Oc1cccc2OCc3c(ccc4[nH]c(=O)cc(c34)C(F)(F)F)-c12
Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)10-6-14(23)21-11-5-4-8-9(15(10)11)7-24-13-3-1-2-12(22)16(8)13/h1-6,22H,7H2,(H,21,23)
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1.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

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)

More data for this
Ligand-Target Pair
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