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 : 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 (1)
| Title : Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease - Meden_2019_Chem.Commun.(Camb)_55_3765 |
| Author(s) : Meden A , Knez D , Jukic M , Brazzolotto X , Grsic M , Pislar A , Zahirovic A , Kos J , Nachon F , Svete J , Gobec S , Groselj U |
| Ref : Chem Commun (Camb) , 55 :3765 , 2019 |
| Abstract : Meden_2019_Chem.Commun.(Camb)_55_3765 |
| ESTHER : Meden_2019_Chem.Commun.(Camb)_55_3765 |
| PubMedSearch : Meden_2019_Chem.Commun.(Camb)_55_3765 |
| PubMedID: 30864579 |
| Gene_locus related to this paper: human-BCHE |