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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Androgen Receptor' and Ligand = 'BDBM50428554'   
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))
BDBM50428554
PNG
(CHEMBL2337510)
Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(cc1)C(N)=O)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C19H18ClN3O2/c1-12-19(25,15-5-2-13(3-6-15)18(22)24)8-9-23(12)16-7-4-14(11-21)17(20)10-16/h2-7,10,12,25H,8-9H2,1H3,(H2,22,24)/t12-,19-/m0/s1
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n/an/a 17n/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))
BDBM50428554
PNG
(CHEMBL2337510)
Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(cc1)C(N)=O)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C19H18ClN3O2/c1-12-19(25,15-5-2-13(3-6-15)18(22)24)8-9-23(12)16-7-4-14(11-21)17(20)10-16/h2-7,10,12,25H,8-9H2,1H3,(H2,22,24)/t12-,19-/m0/s1
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Article
PubMed
n/an/a 27n/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
Androgen Receptor


(Homo sapiens (Human))
BDBM50428554
PNG
(CHEMBL2337510)
Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(cc1)C(N)=O)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C19H18ClN3O2/c1-12-19(25,15-5-2-13(3-6-15)18(22)24)8-9-23(12)16-7-4-14(11-21)17(20)10-16/h2-7,10,12,25H,8-9H2,1H3,(H2,22,24)/t12-,19-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secrection measured after 3 days by enz...


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