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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A' and Ligand = 'BDBM50343357'   
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 3A


(Homo sapiens (Human))
BDBM50343357
PNG
(2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1)C(=O)NCC(F)(F)F |(-.23,-41.95,;1.11,-41.19,;1.11,-39.64,;2.44,-38.87,;2.75,-37.37,;4.28,-37.2,;4.91,-38.6,;3.77,-39.63,;3.78,-41.18,;2.44,-41.96,;5.1,-41.95,;5.1,-43.49,;3.77,-44.26,;6.44,-44.26,;7.77,-43.49,;9.11,-44.26,;7.76,-41.94,;6.43,-41.18,;6.42,-39.64,;7.75,-38.86,;9.09,-39.63,;10.42,-38.85,;11.83,-39.47,;12.85,-38.32,;14.39,-38.47,;12.08,-36.99,;10.57,-37.32,;5.04,-35.86,;4.27,-34.53,;6.58,-35.86,;7.35,-34.52,;8.89,-34.51,;9.65,-33.18,;9.66,-35.84,;10.42,-34.51,)|
Show InChI InChI=1S/C20H17Cl2F4N7O2/c21-10-3-13(22)16(15(4-10)35-2-1-33-6-11(23)5-29-33)17-12-7-32(8-14(12)30-18(27)31-17)19(34)28-9-20(24,25)26/h3-6H,1-2,7-9H2,(H,28,34)(H2,27,30,31)
PDB
MMDB

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Article
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n/an/a 800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate


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