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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50272674'   
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 3A4


(Homo sapiens (Human))		BDBM50272674
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6...)
Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCC(C)(C)CC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(12.04,-31.6,;13.37,-30.82,;13.37,-29.28,;14.7,-28.51,;16.04,-29.28,;17.37,-28.5,;17.37,-26.96,;18.7,-29.28,;18.7,-30.82,;20.03,-31.59,;17.37,-31.58,;17.37,-33.12,;16.58,-34.45,;17.42,-35.73,;18.95,-35.65,;16.72,-37.1,;15.17,-37.18,;14.34,-35.88,;15.04,-34.52,;14.21,-33.22,;13.39,-31.92,;12.91,-34.05,;15.51,-32.39,;16.04,-30.82,;14.71,-31.59,;20.03,-28.51,;21.36,-29.29,;22.69,-28.53,;22.7,-26.98,;21.36,-26.21,;21.36,-24.67,;22.69,-23.9,;22.69,-22.36,;24.02,-21.59,;24.8,-22.92,;23.24,-20.26,;25.35,-20.81,;26.69,-21.56,;26.71,-23.1,;28.02,-20.78,;20.03,-26.98,;18.69,-26.21,;12.03,-28.52,;12.04,-26.98,;10.7,-26.21,;9.37,-26.99,;9.38,-28.54,;10.71,-29.29,)|
Show InChI InChI=1S/C35H36F5N3O5/c1-21-30(23-12-8-15-28(31(23)37)48-17-16-34(2,3)18-29(44)45)32(46)43(20-27(41-4)22-10-6-5-7-11-22)33(47)42(21)19-24-25(35(38,39)40)13-9-14-26(24)36/h5-15,27,41H,16-20H2,1-4H3,(H,44,45)/t27-/m0/s1
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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay

Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair