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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' and Ligand = 'BDBM50536192'   
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 2C19


(Homo sapiens (Human))
BDBM50536192
PNG
(CHEMBL4570567)
Show SMILES Cc1cc(cc(C)n1)-c1nc(cc(n1)-c1cccnc1)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C25H30N6O/c1-18-14-21(15-19(2)27-18)25-28-23(20-4-3-7-26-17-20)16-24(29-25)31-8-5-22(6-9-31)30-10-12-32-13-11-30/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.00E+4n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 3-Cyano-7-Eth...


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