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SMILES: CC(C)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1)S(=O)(=O)c1cccc(N)c1

InChI Key: InChIKey=DBWUSXVEYWGDPK-MUUNZHRXSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50418095   
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))		BDBM50418095
PNG
(CHEMBL1743352)
Show SMILES CC(C)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C31H38FN5O5S/c1-22(2)20-37(43(41,42)27-13-7-12-26(33)16-27)21-29(38)28(15-23-8-4-3-5-9-23)36-31(40)19-35-30(39)18-34-17-24-10-6-11-25(32)14-24/h3-14,16,22,28,34H,15,17-21,33H2,1-2H3,(H,35,39)(H,36,40)/t28-/m1/s1
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 240n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation

Curr Drug Metab 6: 413-54 (2005)


BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair