Inhibitor Report for: 6QAB-HUQ

IC50 6.2 nM for human BChE Residual activity of 92% for human AChE. Compound 10 of the paper Meden et al. derived from Tryptophan

General

Type		Derivative of Tryptophan, Indole
Chemical_Nomenclature		butyl-[(2S)-1-(2-cycloheptylethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-dimethylazanium
Canonical SMILES		CCCC[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)NCCC3CCCCCC3
InChI		InChI=1S/C26H41N3O/c1-4-5-18-29(2,3)25(19-22-20-28-24-15-11-10-14-23(22)24)26(30)27-17-16-21-12-8-6-7-9-13-21/h10-11,14-15,20-21,25,28H,4-9,12-13,16-19H2,1-3H3/p+1/t25-/m0/s1
InChIKey		KYGLOTKSZWORPK-VWLOTQADSA-O
Other name(s)		HUQ

________________________________________________________________________________________________

MW	\|	412.6
Formula	\|	C26H42N3O+
CAS_number	\|
PubChem	\|	138753257
UniChem	\|	KYGLOTKSZWORPK-VWLOTQADSA-O
IUPHAR	\|
Wikipedia	\|

Target

Families	\|	6QAB-HUQ ligand of proteins in family: BCHE
Stucture	\|	1 structure: 6QAB: Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium
Protein	\|	human-BCHE

References:

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