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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50382559'   
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))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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PC cid
PC sid
PDB
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Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair