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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Androgen Receptor' and Ligand = 'BDBM50007595'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50007595
PNG
(CHEMBL3233069)
Show SMILES COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c2cccc3C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C20H19ClN2O4/c1-20(25,12-27-18-7-6-14(26-2)10-16(18)21)19(24)23-9-8-15-13(11-22)4-3-5-17(15)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007595
PNG
(CHEMBL3233069)
Show SMILES COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c2cccc3C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C20H19ClN2O4/c1-20(25,12-27-18-7-6-14(26-2)10-16(18)21)19(24)23-9-8-15-13(11-22)4-3-5-17(15)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.610n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007595
PNG
(CHEMBL3233069)
Show SMILES COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c2cccc3C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C20H19ClN2O4/c1-20(25,12-27-18-7-6-14(26-2)10-16(18)21)19(24)23-9-8-15-13(11-22)4-3-5-17(15)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 54n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by a...


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair