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SMILES: Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(F)(F)F

InChI Key: InChIKey=BQVOMOZXISVWCA-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50343358   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50343358
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(F)(F)F |(16.66,-44.44,;18,-43.67,;19.33,-44.44,;20.66,-43.67,;22,-44.43,;20.66,-42.12,;19.32,-41.36,;19.32,-39.82,;20.65,-39.04,;21.98,-39.81,;23.31,-39.03,;24.72,-39.65,;25.75,-38.5,;27.28,-38.65,;24.97,-37.17,;23.47,-37.5,;18,-42.13,;16.67,-41.36,;15.33,-42.14,;14,-41.37,;12.67,-42.13,;14,-39.82,;15.33,-39.05,;15.64,-37.55,;17.17,-37.38,;17.8,-38.78,;16.66,-39.81,;17.94,-36.04,;17.16,-34.71,;19.48,-36.04,;20.24,-34.7,;21.78,-34.69,;22.54,-33.36,;22.55,-36.02,;23.32,-34.69,)|
Show InChI InChI=1S/C21H20ClF4N7O2/c1-11-4-12(22)5-16(35-3-2-33-7-13(23)6-29-33)17(11)18-14-8-32(9-15(14)30-19(27)31-18)20(34)28-10-21(24,25)26/h4-7H,2-3,8-10H2,1H3,(H,28,34)(H2,27,30,31)
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PubMed
n/an/a 1.40E+3n/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