5K5E

Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening

5K5E の概要

• エントリーDOI: 10.2210/pdb5k5e/pdb
• 分子名称: Cholinesterase, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... (7 entities in total)
• 機能のキーワード: high selective inhibitor, butyrylcholinesterase, hydrolase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 124139.65

構造登録者

De la Mora, E.,Dighe, S.N.,Deora, G.S.,Ross, B.P.,Nachon, F.,Brazzolotto, X. (登録日: 2016-05-23, 公開日: 2016-07-27, 最終更新日: 2024-11-20)

主引用文献

Dighe, S.N.,Deora, G.S.,De la Mora, E.,Nachon, F.,Chan, S.,Parat, M.O.,Brazzolotto, X.,Ross, B.P.
Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
J.Med.Chem., 59:7683-7689, 2016

PubMed Abstract: Structure-based virtual screening of two libraries containing 567 981 molecules was used to discover novel, selective BuChE inhibitors, which are potentially superior symptomatic treatments in late-stage Alzheimer's disease. Compound 16 was identified as a highly selective submicromolar inhibitor of BuChE (huBuChE IC50 = 0.443 μM) with high permeability in the PAMPA-BBB model. The X-ray crystal structure of huBuChE in complex with 16 revealed the atomic-level interactions and offers opportunities for further development of the series.

PubMed: 27405689
DOI: 10.1021/acs.jmedchem.6b00356

実験手法

X-RAY DIFFRACTION (2.8 Å)