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PDB code 4OJ9

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 31 hits Enzyme Inhibition Constant Data   
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

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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2n/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)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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2n/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)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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27n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.


J Med Chem 41: 623-39 (1998)


Article DOI: 10.1021/jm970699s
BindingDB Entry DOI: 10.7270/Q2VM4CZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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34n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in cotransfected mammalian CV-1 cells


Bioorg Med Chem Lett 10: 411-4 (2000)


BindingDB Entry DOI: 10.7270/Q2K073HH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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43n/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)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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43n/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)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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43n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


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


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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430n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Displacement of [3H]testosterone from wild type human androgen receptor


Bioorg Med Chem 16: 6799-812 (2008)


Article DOI: 10.1016/j.bmc.2008.05.063
BindingDB Entry DOI: 10.7270/Q2MK6CPV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Rattus norvegicus (Rat))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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2.10E+3n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


J Med Chem 35: 1663-70 (1992)


BindingDB Entry DOI: 10.7270/Q2JH3MSN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 15n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.


J Med Chem 41: 623-39 (1998)


Article DOI: 10.1021/jm970699s
BindingDB Entry DOI: 10.7270/Q2VM4CZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 25n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by luciferas...


J Nat Prod 72: 1944-8 (2009)


Article DOI: 10.1021/np9004882
BindingDB Entry DOI: 10.7270/Q2R49RQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay


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


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


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


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay


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


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 31n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity...


Bioorg Med Chem Lett 17: 5573-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.090
BindingDB Entry DOI: 10.7270/Q29S1QQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 31n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by re...


Bioorg Med Chem 15: 174-85 (2006)


Article DOI: 10.1016/j.bmc.2006.09.072
BindingDB Entry DOI: 10.7270/Q2PC336P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 43n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in cotransfected mammalian CV-1 cells


Bioorg Med Chem Lett 10: 411-4 (2000)


BindingDB Entry DOI: 10.7270/Q2K073HH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Mus musculus)
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 52n/an/an/an/an/an/a



CHUL Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells


J Med Chem 38: 1158-73 (1995)


BindingDB Entry DOI: 10.7270/Q2NG4R90
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Mus musculus)
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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US Patent
n/an/a 67n/an/an/an/a7.425



ENDORECHERCHE, INC.

US Patent


Assay Description
Androgen binding is measured using the hydroxylapatite (HAP) assay. In brief, the radioactive steroid [3H]R1881 solubilized in ethanol is diluted wit...


US Patent US9682960 (2017)


BindingDB Entry DOI: 10.7270/Q2PZ5708
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 67n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in mouse NIH3T3 cells assessed as inhibition of DHT-induced transcriptional activation after...


Bioorg Med Chem 16: 8022-8 (2008)


Article DOI: 10.1016/j.bmc.2008.07.055
BindingDB Entry DOI: 10.7270/Q2D50MST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 180n/an/an/an/an/an/a



Ochanomizu University

Curated by ChEMBL


Assay Description
Antagonist activity at wild type AR expressed in human SC cells assessed as inhibition of 1 nM DHT-induced cell proliferation after 3 days by WST-8 a...


Eur J Med Chem 102: 310-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.002
BindingDB Entry DOI: 10.7270/Q2348N6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 200n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells


Bioorg Med Chem 15: 174-85 (2006)


Article DOI: 10.1016/j.bmc.2006.09.072
BindingDB Entry DOI: 10.7270/Q2PC336P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 200n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 5573-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.090
BindingDB Entry DOI: 10.7270/Q29S1QQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 224n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation ass...


J Med Chem 55: 6316-27 (2012)


Article DOI: 10.1021/jm300233k
BindingDB Entry DOI: 10.7270/Q2NS0W1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 300n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-ga...


Bioorg Med Chem 21: 1643-51 (2013)


Article DOI: 10.1016/j.bmc.2013.01.060
BindingDB Entry DOI: 10.7270/Q2028SXZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 350n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependen...


Bioorg Med Chem 16: 6799-812 (2008)


Article DOI: 10.1016/j.bmc.2008.05.063
BindingDB Entry DOI: 10.7270/Q2MK6CPV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Mus musculus)
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 370n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in mouse SC3 cells assessed as inhibition of DHT-induced cell growth after 3 days by CCK-8/WST-8 assay


ACS Med Chem Lett 4: 937-41 (2013)


Article DOI: 10.1021/ml4001744
BindingDB Entry DOI: 10.7270/Q2DF6SN4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Mus musculus)
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 1.40E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell growth after 3 day...


Bioorg Med Chem 21: 1643-51 (2013)


Article DOI: 10.1016/j.bmc.2013.01.060
BindingDB Entry DOI: 10.7270/Q2028SXZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintil...


ACS Med Chem Lett 4: 937-41 (2013)


Article DOI: 10.1021/ml4001744
BindingDB Entry DOI: 10.7270/Q2DF6SN4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 7.69E+3n/an/an/an/an/an/a



Ochanomizu University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...


Eur J Med Chem 102: 310-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.002
BindingDB Entry DOI: 10.7270/Q2348N6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (248/250 > 99%)
(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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n/an/a 3.30E+4n/an/an/an/a7.223



St. Jude Research Hospital



Assay Description
A radiolabeled ligand competition scintillation proximity assay (SPA) for the androgen receptor (AR) using Ni-coated 384-well FlashPlates. It measure...


ACS Chem Biol 4: 834-43 (2009)


Article DOI: 10.1021/cb900143a
BindingDB Entry DOI: 10.7270/Q2V986DC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output