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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 = 50319983   
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))
BDBM50319983
PNG
(3-(pyridin-4-yl)-N-(2-(trifluoromethoxy)benzyl)pyr...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(C1)c1ccncc1
Show InChI InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
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PC cid
PC sid
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Article
PubMed
n/an/a>300n/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))
BDBM50319983
PNG
(3-(pyridin-4-yl)-N-(2-(trifluoromethoxy)benzyl)pyr...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(C1)c1ccncc1
Show InChI InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair