Inhibitor Report for: 6QAE-HUK

IC50 3.0 nM for human BChE 23400 for human AChE. Compound 12 of the paper Meden et al. derived from Tryptophan

General

Type		Derivative of Tryptophan, Indole
Chemical_Nomenclature		butyl-[(2S)-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1H-indol-3-yl)propan-2-yl]-methylazanium
Canonical SMILES		CCCC[NH+](C)C(CC1=CNC2=CC=CC=C21)C[NH+](C)CCC3CCCCCC3
InChI		InChI=1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+2/t24-/m0/s1
InChIKey		JNHBUJVXUSKTKS-DEOSSOPVSA-P
Other name(s)		HUK

________________________________________________________________________________________________

MW	\|	399.7
Formula	\|	C26H45N3+2
CAS_number	\|
PubChem	\|	138753254
UniChem	\|	JNHBUJVXUSKTKS-DEOSSOPVSA-P
IUPHAR	\|
Wikipedia	\|

Target

Families	\|	6QAE-HUK ligand of proteins in family: BCHE
Stucture	\|	1 structure: 6QAE: Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine
Protein	\|	human-BCHE

References:

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