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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Androgen Receptor' and Ligand = 'BDBM50428547'   
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))
BDBM50428547
PNG
(CHEMBL2337517)
Show SMILES CNC(=O)c1ccc(cn1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(OC)c1 |r|
Show InChI InChI=1S/C20H22N4O3/c1-13-20(26,15-5-7-17(23-12-15)19(25)22-2)8-9-24(13)16-6-4-14(11-21)18(10-16)27-3/h4-7,10,12-13,26H,8-9H2,1-3H3,(H,22,25)/t13-,20-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 62n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...


Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50428547
PNG
(CHEMBL2337517)
Show SMILES CNC(=O)c1ccc(cn1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(OC)c1 |r|
Show InChI InChI=1S/C20H22N4O3/c1-13-20(26,15-5-7-17(23-12-15)19(25)22-2)8-9-24(13)16-6-4-14(11-21)18(10-16)27-3/h4-7,10,12-13,26H,8-9H2,1-3H3,(H,22,25)/t13-,20-/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/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells


Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair