Inhibitor

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Inhibitor Report for: C0I-7QHD

General
Type Acridine, Alkyl linked bis-ligand, Derivative of Tacrine, Carboxamide, Derivative of Donepezil, Indole, Piperidine
Chemical_Nomenclature (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
Canonical SMILES C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCNC(=O)C4CCCN(C4)CC5=CC=C(C=C5)C(=O)NCCC6=CNC7=CC=CC=C76
InChI InChI=1S/C40H46N6O2/c47-39(43-23-20-30-25-44-35-13-4-1-10-32(30)35)29-18-16-28(17-19-29)26-46-24-7-9-31(27-46)40(48)42-22-8-21-41-38-33-11-2-5-14-36(33)45-37-15-6-3-12-34(37)38/h1-2,4-5,10-11,13-14,16-19,25,31,44H,3,6-9,12,15,20-24,26-27H2,(H,41,45)(H,42,48)(H,43,47)/t31-/m0/s1
InChIKey XQXLUAZIHQBRBM-HKBQPEDESA-N
Other name(s) compound 39 ; C0I
________________________________________________________________________________________________
MW|642.83
Formula|C40H46N6O2
CAS_number|
PubChem|166175723
UniChem|XQXLUAZIHQBRBM-HKBQPEDESA-N
IUPHAR|
Wikipedia|

Target
Families | C0I-7QHD ligand of proteins in family: BCHE
Stucture | 1 structure: 7QHD: Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide, compound 39
Protein | human-BCHE

References:
Search PubMed for references concerning: C0I-7QHD
    Title: Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies
    Jing L, Wei W, Meng B, Chantegreil F, Nachon F, Martinez A, Wu G, Zhao H, Song Y and Liu X <3 more author(s)>
    Ref: Bioorg Chem, 134:106465, 2023 : PubMed