Discovery and Structure–Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
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https://figshare.com/articles/dataset/Discovery_and_Structure_Activity_Relationships_of_a_Highly_Selective_Butyrylcholinesterase_Inhibitor_by_Structure-Based_Virtual_Screening/3502061
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资源简介：
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.
创建时间：
2017-07-13
