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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 = 'BDBM50022085'   
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))
BDBM50022085
PNG
(CHEMBL3298909)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)
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n/an/a 290n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair