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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 = 'BDBM50343359'   
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))
BDBM50343359
PNG
(2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl...)
Show SMILES CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1 |(36.39,-35.02,;34.85,-35.02,;35.61,-33.69,;35.62,-36.35,;33.31,-35.03,;32.54,-36.37,;31,-36.37,;30.23,-35.04,;30.24,-37.71,;28.71,-37.88,;28.4,-39.38,;27.07,-40.15,;27.07,-41.69,;25.74,-42.46,;28.4,-42.46,;29.74,-41.69,;29.73,-40.14,;30.87,-39.11,;31.07,-42.46,;31.07,-44,;29.73,-44.77,;32.4,-44.77,;33.73,-44,;35.07,-44.76,;33.73,-42.45,;32.39,-41.69,;32.39,-40.15,;33.72,-39.37,;35.05,-40.14,;36.38,-39.36,;37.79,-39.98,;38.82,-38.83,;40.35,-38.98,;38.04,-37.5,;36.54,-37.82,)|
Show InChI InChI=1S/C21H20Cl2F3N7O2/c1-21(25,26)10-28-20(34)32-8-13-15(9-32)30-19(27)31-18(13)17-14(23)4-11(22)5-16(17)35-3-2-33-7-12(24)6-29-33/h4-7H,2-3,8-10H2,1H3,(H,28,34)(H2,27,30,31)
PDB
MMDB

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Article
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n/an/a 600n/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