5K5E: Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening

Citation:
Abstract
Structure-based virtual screening of two libraries containing 567981 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 muM) 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.
PDB ID: 5K5EDownload
MMDB ID: 141400
PDB Deposition Date: 2016/5/23
Updated in MMDB: 2016/10
Experimental Method:
x-ray diffraction
Resolution: 2.8  Å
Source Organism:
Similar Structures:
Biological Unit for 5K5E: dimeric; determined by author and by software (PISA)
Molecular Components in 5K5E
Label Count Molecule
Proteins (2 molecules)
2
Cholinesterase(Gene symbol: BCHE)
Molecule annotation
Chemicals (23 molecules)
1
16
2
2
3
3
4
2
* Click molecule labels to explore molecular sequence information.

Citing MMDB
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