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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Monomerid = 50305628   
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
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
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Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair