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TitleSpirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 9224-9239, Year 2012
Publish dateJun 15, 2012 (structure data deposition date)
AuthorsBrodney, M.A. / Barreiro, G. / Ogilvie, K. / Hajos-Korcsok, E. / Murray, J. / Vajdos, F. / Ambroise, C. / Christoffersen, C. / Fisher, K. / Lanyon, L. ...Brodney, M.A. / Barreiro, G. / Ogilvie, K. / Hajos-Korcsok, E. / Murray, J. / Vajdos, F. / Ambroise, C. / Christoffersen, C. / Fisher, K. / Lanyon, L. / Liu, J. / Nolan, C.E. / Withka, J.M. / Borzilleri, K.A. / Efremov, I. / Oborski, C.E. / Varghese, A. / O'Neill, B.T.
External linksJ. Med. Chem. / PubMed:22984865
MethodsX-ray diffraction
Resolution1.56 - 1.9 Å
Structure data

PDB-4fm7:
Crystal Structure of BACE with Compound 14g
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-4fm8:
Crystal Structure of BACE with Compound 12a
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-0UP:
4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-0UQ:
(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / aspartyl protease / HYDROLASE-HYDROLASE INHIBITOR complex

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