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TitleDiscovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 10435-10450, Year 2016
Publish dateJan 27, 2016 (structure data deposition date)
AuthorsScott, J.D. / Li, S.W. / Brunskill, A.P. / Chen, X. / Cox, K. / Cumming, J.N. / Forman, M. / Gilbert, E.J. / Hodgson, R.A. / Hyde, L.A. ...Scott, J.D. / Li, S.W. / Brunskill, A.P. / Chen, X. / Cox, K. / Cumming, J.N. / Forman, M. / Gilbert, E.J. / Hodgson, R.A. / Hyde, L.A. / Jiang, Q. / Iserloh, U. / Kazakevich, I. / Kuvelkar, R. / Mei, H. / Meredith, J. / Misiaszek, J. / Orth, P. / Rossiter, L.M. / Slater, M. / Stone, J. / Strickland, C.O. / Voigt, J.H. / Wang, G. / Wang, H. / Wu, Y. / Greenlee, W.J. / Parker, E.M. / Kennedy, M.E. / Stamford, A.W.
External linksJ. Med. Chem. / PubMed:27933948
MethodsX-ray diffraction
Resolution1.5 - 1.95 Å
Structure data

PDB-5htz:
BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5hu0:
BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-5hu1:
BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-66J:
(3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide

ChemComp-HOH:
WATER

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-66H:
N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide

ChemComp-66F:
N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide / inhibitor*YM

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / ALZHEIMER'S / ASPARTYL PROTEASE / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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