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TitleDevelopment of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Journal, issue, pagesMedchemcomm, Vol. 8, Page 1196-1206, Year 2017
Publish dateFeb 22, 2017 (structure data deposition date)
AuthorsLow, J.D. / Bartberger, M.D. / Chen, K. / Cheng, Y. / Fielden, M.R. / Gore, V. / Hickman, D. / Liu, Q. / Allen Sickmier, E. / Vargas, H.M. ...Low, J.D. / Bartberger, M.D. / Chen, K. / Cheng, Y. / Fielden, M.R. / Gore, V. / Hickman, D. / Liu, Q. / Allen Sickmier, E. / Vargas, H.M. / Werner, J. / White, R.D. / Whittington, D.A. / Wood, S. / Minatti, A.E.
External linksMedchemcomm / PubMed:30108829
MethodsX-ray diffraction
Resolution1.9 - 2.805 Å
Structure data

PDB-5ux4:
Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Method: X-RAY DIFFRACTION / Resolution: 2.805 Å

PDB-5uyu:
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

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

ChemComp-3UT:
(5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

ChemComp-HOH:
WATER

ChemComp-IOD:
IODIDE ION

ChemComp-8QV:
(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

ChemComp-GOL:
GLYCEROL

Source
  • rattus norvegicus (Norway rat)
  • homo sapiens (human)
KeywordsHYDROLASE / Cathepsin D / Beta Amyloid Cleaving Enzyme / BACE1 / aspartic protease / Alzheimers disease / APP / amyloid precursor protein

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