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TitleThe Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 119-139, Year 2018
Publish dateApr 7, 2017 (structure data deposition date)
AuthorsKosak, U. / Brus, B. / Knez, D. / Zakelj, S. / Trontelj, J. / Pislar, A. / Sink, R. / Jukic, M. / Zivin, M. / Podkowa, A. ...Kosak, U. / Brus, B. / Knez, D. / Zakelj, S. / Trontelj, J. / Pislar, A. / Sink, R. / Jukic, M. / Zivin, M. / Podkowa, A. / Nachon, F. / Brazzolotto, X. / Stojan, J. / Kos, J. / Coquelle, N. / Salat, K. / Colletier, J.P. / Gobec, S.
External linksJ. Med. Chem. / PubMed:29227101
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-5nn0:
Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide.
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

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

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-92H:
~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide

ChemComp-1PG:
2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / butyrylcholinesterase AD alzheimer disease inhibitor

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