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TitleDesign and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 9025-9044, Year 2012
Publish dateJan 30, 2012 (structure data deposition date)
AuthorsDineen, T.A. / Weiss, M.M. / Williamson, T. / Acton, P. / Babu-Khan, S. / Bartberger, M.D. / Brown, J. / Chen, K. / Cheng, Y. / Citron, M. ...Dineen, T.A. / Weiss, M.M. / Williamson, T. / Acton, P. / Babu-Khan, S. / Bartberger, M.D. / Brown, J. / Chen, K. / Cheng, Y. / Citron, M. / Croghan, M.D. / Dunn, R.T. / Esmay, J. / Graceffa, R.F. / Harried, S.S. / Hickman, D. / Hitchcock, S.A. / Horne, D.B. / Huang, H. / Imbeah-Ampiah, R. / Judd, T. / Kaller, M.R. / Kreiman, C.R. / La, D.S. / Li, V. / Lopez, P. / Louie, S. / Monenschein, H. / Nguyen, T.T. / Pennington, L.D. / San Miguel, T. / Sickmier, E.A. / Vargas, H.M. / Wahl, R.C. / Wen, P.H. / Whittington, D.A. / Wood, S. / Xue, Q. / Yang, B.H. / Patel, V.F. / Zhong, W.
External linksJ. Med. Chem. / PubMed:22468684
MethodsX-ray diffraction
Resolution2 Å
Structure data

PDB-4di2:
Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-0K9:
(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / memapsin-2 / Alzheimer's disease / protease / beta-site amyloid precursor protein cleaving enzyme 1 / APP / HYDROLASE-HYDROLASE INHIBITOR complex

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