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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 = 'BDBM50343353'   
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))
BDBM50343353
PNG
(2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)eth...)
Show SMILES Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F |(42.82,-46.29,;44.15,-45.52,;45.48,-46.29,;46.82,-45.52,;48.15,-46.28,;46.81,-43.97,;45.48,-43.21,;45.47,-41.67,;46.8,-40.89,;48.14,-41.66,;49.47,-40.88,;50.87,-41.49,;51.9,-40.35,;53.43,-40.5,;51.12,-39.02,;49.62,-39.34,;44.15,-43.98,;42.82,-43.21,;41.49,-43.98,;40.15,-43.21,;38.82,-43.98,;40.15,-41.67,;41.48,-40.9,;41.8,-39.39,;43.32,-39.23,;43.95,-40.63,;42.82,-41.66,;44.09,-37.89,;43.31,-36.56,;45.63,-37.88,;46.39,-36.55,;47.93,-36.54,;49.47,-36.54,;48.7,-35.2,;48.71,-37.87,)|
Show InChI InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
PDB
MMDB

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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair