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PDB code 4HLW

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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

  (256/256 = 100%)
(Homo sapiens (Human))
BDBM44830
PNG
(2-(2-Phenoxy-ethylsulfanyl)-1H-benzoimidazole | 2-...)
Show SMILES C(CSc1nc2ccccc2[nH]1)Oc1ccccc1
Show InChI InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
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Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay


J Med Chem 56: 1136-48 (2013)


Article DOI: 10.1021/jm3015712
BindingDB Entry DOI: 10.7270/Q2ZW1N7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor

  (256/256 = 100%)
(Homo sapiens (Human))
BDBM44830
PNG
(2-(2-Phenoxy-ethylsulfanyl)-1H-benzoimidazole | 2-...)
Show SMILES C(CSc1nc2ccccc2[nH]1)Oc1ccccc1
Show InChI InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
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Article
PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB assessed as reduction in PSA level after 3 days


J Med Chem 56: 1136-48 (2013)


Article DOI: 10.1021/jm3015712
BindingDB Entry DOI: 10.7270/Q2ZW1N7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor

  (256/256 = 100%)
(Homo sapiens (Human))
BDBM44830
PNG
(2-(2-Phenoxy-ethylsulfanyl)-1H-benzoimidazole | 2-...)
Show SMILES C(CSc1nc2ccccc2[nH]1)Oc1ccccc1
Show InChI InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of BF3 site of androgen receptor in enzalutamide-resistant human LNCAP cells assessed as reduction in PSA level after 3 days


J Med Chem 56: 1136-48 (2013)


Article DOI: 10.1021/jm3015712
BindingDB Entry DOI: 10.7270/Q2ZW1N7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output