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BDBM8885 (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one::17beta-Hydroxyandrost-4-en-3-one::Testosterone::Testosterone, 1::US9682960, Testosterone

SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Key: InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCSA-N

Data: 12 KI  30 IC50  1 Kd  3 EC50

PDB links: 22 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 45 hits for monomerid = 8885   
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


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)


Article DOI: 10.1021/jm000163y
BindingDB Entry DOI: 10.7270/Q2GQ6ZFW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)


Article DOI: 10.1016/s0960-894x(01)00146-9
BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase Cytochrome P450 19A1


J Med Chem 26: 50-4 (1983)


Article DOI: 10.1021/jm00355a011
BindingDB Entry DOI: 10.7270/Q2V125CG
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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1.20E+3n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1A1


(Rattus norvegicus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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5.40E+3n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells


Am J Physiol 270: 326-31 (1996)


Article DOI: 10.1152/ajprenal.1996.270.2.F326
BindingDB Entry DOI: 10.7270/Q20K29V5
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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7.76E+3n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Organic anion-transporting polypeptide 1D1 (Oatp1d1)


(Danio rerio (Zebrafish))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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3.00E+4n/an/an/an/an/an/an/an/a



Rudjer Boskovic Institute



Assay Description
In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...


J Biol Chem 288: 33894-911 (2013)


Article DOI: 10.1074/jbc.M113.518506
BindingDB Entry DOI: 10.7270/Q29Z93RK
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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>1.00E+5n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B10


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>3.00E+5n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
Refer to Fisher et al., Drug Metab. Dispos., 28:560-566.


J Enzyme Inhib Med Chem 26: 386-93 (2011)


Article DOI: 10.3109/14756366.2010.518965
BindingDB Entry DOI: 10.7270/Q2HQ3XS4
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B7


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 1.65E+5n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
Refer to Fisher et al., Drug Metab. Dispos., 28:560-566.


J Enzyme Inhib Med Chem 26: 386-93 (2011)


Article DOI: 10.3109/14756366.2010.518965
BindingDB Entry DOI: 10.7270/Q2HQ3XS4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 1.00E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 3A4; Range = 1-10 uM


Bioorg Med Chem Lett 13: 3643-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.027
BindingDB Entry DOI: 10.7270/Q2XG9RP9
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A6


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>3.00E+5n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
Refer to Fisher et al., Drug Metab. Dispos., 28:560-566.


J Enzyme Inhib Med Chem 26: 386-93 (2011)


Article DOI: 10.3109/14756366.2010.518965
BindingDB Entry DOI: 10.7270/Q2HQ3XS4
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat prostatic steroid 5-alpha-reductase


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 4.30E+4n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
Refer to Fisher et al., Drug Metab. Dispos., 28:560-566.


J Enzyme Inhib Med Chem 26: 386-93 (2011)


Article DOI: 10.3109/14756366.2010.518965
BindingDB Entry DOI: 10.7270/Q2HQ3XS4
More data for this
Ligand-Target Pair
Constitutive androstane receptor


(Mus musculus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 3.00E+4n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mammalian m-constitutive androstane receptor (mCAR) activity


J Med Chem 46: 4687-95 (2003)


Article DOI: 10.1021/jm030861t
BindingDB Entry DOI: 10.7270/Q2HX1DFR
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)
Estrogen receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERalpha


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


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
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)
Testis-specific androgen-binding protein


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 14n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG


J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


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
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)
Estrogen receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERalpha by scintillation proximity assay


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERbeta


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
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)
Testis-specific androgen-binding protein


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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/a 0.631n/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin


J Med Chem 51: 2047-56 (2008)


Article DOI: 10.1021/jm7011485
BindingDB Entry DOI: 10.7270/Q2RX9DC2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cholinesterase


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 5.35E+4n/an/an/an/an/an/a



University of Jordan



Assay Description
AChE and BChE inhibiting activities were measured in vitro by a modified spectrophotometric method previously developed by Ellman et. al.


J Enzyme Inhib Med Chem 24: 553-8 (2009)


Article DOI: 10.1080/14756360802236393
BindingDB Entry DOI: 10.7270/Q20K274X
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 1.83E+4n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 5.00E+4n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Mus musculus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 38n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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 34n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair
Androgen Receptor


(Mus musculus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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)