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PDB code 2YHD

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 24 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

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



CSC-Scientific Computing Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate


J Med Chem 48: 917-25 (2005)


Article DOI: 10.1021/jm0495879
BindingDB Entry DOI: 10.7270/Q2SJ1PBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone


J Med Chem 43: 3344-7 (2000)


BindingDB Entry DOI: 10.7270/Q2GQ6ZFW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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3.20n/a 4.70n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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4.30n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Mibolerone from rat recombinant androgen receptor expressed in Escherichia coli after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at AR


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against AR


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 29: 2298-315 (1986)


BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



The Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibition of human androgen receptor expressed in Escherichia coli


J Med Chem 47: 4985-8 (2004)


Article DOI: 10.1021/jm0342515
BindingDB Entry DOI: 10.7270/Q2WW7JFR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 4.57n/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

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Mibolerone from rat recombinant androgen receptor expressed in Escherichia coli after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Mus musculus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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US Patent
n/an/a 11n/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

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Radius Health, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor by fluorescence binding assay


Bioorg Med Chem Lett 20: 7516-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.140
BindingDB Entry DOI: 10.7270/Q2FJ2HR0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 3.09E+3n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM50353036
PNG
(CHEMBL1822156)
Show SMILES Oc1ccc(cc1O)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H
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n/an/a 1.86E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of human AR AF2 site expressed in human LNCap cells coexpressing eGFP -ARR2PB assessed as inhibition of transcriptional activity


J Med Chem 54: 6197-205 (2011)


Article DOI: 10.1021/jm200532b
BindingDB Entry DOI: 10.7270/Q20G3KHB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM50353036
PNG
(CHEMBL1822156)
Show SMILES Oc1ccc(cc1O)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H
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n/an/a 3.06E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of SRC2-3 peptide from human AR ligand binding site expressed in Escherichia coli BL21 by AF2 FP assay


J Med Chem 54: 6197-205 (2011)


Article DOI: 10.1021/jm200532b
BindingDB Entry DOI: 10.7270/Q20G3KHB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 3.16n/an/an/an/a



ACADIA Pharmaceuticals AB

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in human MDA-KB2 cells transfected with MMTV linked luciferase assessed as transcriptional activation by lucife...


J Med Chem 52: 7186-91 (2009)


Article DOI: 10.1021/jm901149c
BindingDB Entry DOI: 10.7270/Q2SJ1MV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Mus musculus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



ACADIA Pharmaceuticals AB

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transf...


J Med Chem 52: 7186-91 (2009)


Article DOI: 10.1021/jm901149c
BindingDB Entry DOI: 10.7270/Q2SJ1MV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR...


J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
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