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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 = 'BDBM50221123'   
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))		BDBM50221123
PNG
((S)-2-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)N)c1cc(F)ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H40Cl2FN5O3/c1-19(2)15-26(36-30(41)20(3)35)24-18-23(34)8-9-27(24)37-11-13-38(14-12-37)31(42)28(39-10-4-5-29(39)40)16-21-6-7-22(32)17-25(21)33/h6-9,17-20,26,28H,4-5,10-16,35H2,1-3H3,(H,36,41)/t20-,26-,28+/m0/s1
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Article
PubMed
n/an/a 8.60E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP3A4

Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair