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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Androgen receptor' and Ligand = 'BDBM25430'   
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))
BDBM25430
PNG
(4-(2-hydroxyphenyl)-2-(trifluoromethyl)benzonitril...)
Show SMILES Oc1ccccc1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h1-7,19H
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay


Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM25430
PNG
(4-(2-hydroxyphenyl)-2-(trifluoromethyl)benzonitril...)
Show SMILES Oc1ccccc1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h1-7,19H
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00716
BindingDB Entry DOI: 10.7270/Q2J1076H
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM25430
PNG
(4-(2-hydroxyphenyl)-2-(trifluoromethyl)benzonitril...)
Show SMILES Oc1ccccc1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h1-7,19H
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 39.9n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from human recombinant AR expressed in Sf9 cells


Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM25430
PNG
(4-(2-hydroxyphenyl)-2-(trifluoromethyl)benzonitril...)
Show SMILES Oc1ccccc1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h1-7,19H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 39.9n/an/an/an/a7.44



Pfizer



Assay Description
The competitive radio-ligand binding analysis was performed on human AR extracts from transfected Sf9 cells in the presence or absence of differing c...


J Med Chem 51: 7010-4 (2008)


Article DOI: 10.1021/jm8009316
BindingDB Entry DOI: 10.7270/Q2Z31WZ1
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM25430
PNG
(4-(2-hydroxyphenyl)-2-(trifluoromethyl)benzonitril...)
Show SMILES Oc1ccccc1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h1-7,19H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00716
BindingDB Entry DOI: 10.7270/Q2J1076H
More data for this
Ligand-Target Pair