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Inhibitor Report for: 6XTA-cpd18

General
Type Derivative of Tryptophan, Indole, Azepane
Chemical_Nomenclature (2S)-N-(2-(1-Benzylazepan-4-yl)ethyl)-2-(butylamino)-3-(1H-indol-3-yl)propanamide
Canonical SMILES C(NC(=O)[C@@H](NCCCC)CC1=C[N]C2=CC=CC=C12)CC3CCN(CCC3)CC4=CC=CC=C4 CCCCNC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3CCCN(CC3)CC4=CC=CC=C4
InChI InChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24?,29-/m0/s1" InChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24-,29+/m1/s1
InChIKey GZBQVFPQSQFJCG-PEFOLFAWSA-N GZBQVFPQSQFJCG-GIGWZHCTSA-N
Other name(s) O0Z
________________________________________________________________________________________________
MW|474.68
Formula|C30H42N4O
CAS_number|
PubChem|154815643
UniChem|GZBQVFPQSQFJCG-PEFOLFAWSA-N, GZBQVFPQSQFJCG-GIGWZHCTSA-N
IUPHAR|
Wikipedia|

Target
Families | 6XTA-cpd18 ligand of proteins in family: BCHE
Stucture | 1 structure: 6XTA: Human Butyrylcholinesterase in complex with compound 18
Protein | human-BCHE

References:
Search PubMed for references concerning: 6XTA-cpd18
    Title: Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors
    Meden A, Knez D, Malikowska-Racia N, Brazzolotto X, Nachon F, Svete J, Salat K, Groselj U, Gobec S
    Ref: Eur Journal of Medicinal Chemistry, 208:112766, 2020 : PubMed