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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 = 'BDBM50536191'   
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))
BDBM50536191
PNG
(CHEMBL4584780)
Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1
Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(t...


J Med Chem 59: 6101-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00028
BindingDB Entry DOI: 10.7270/Q2H41VZX
More data for this
Ligand-Target Pair