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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50010463'   
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))
BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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CHEMBL
MCE
PC cid
PC sid
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Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of ...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair