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TitleDiscovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 7683-7689, Year 2016
Publish dateMay 23, 2016 (structure data deposition date)
AuthorsDighe, S.N. / Deora, G.S. / De la Mora, E. / Nachon, F. / Chan, S. / Parat, M.O. / Brazzolotto, X. / Ross, B.P.
External linksJ. Med. Chem. / PubMed:27405689
MethodsX-ray diffraction
Resolution2.8 Å
Structure data

PDB-5k5e:
Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-6QS:
[(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / High selective Inhibitor / Butyrylcholinesterase

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