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TitleMethyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 4812-4819, Year 2015
Publish dateMay 7, 2015 (structure data deposition date)
AuthorsEgbertson, M. / McGaughey, G.B. / Pitzenberger, S.M. / Stauffer, S.R. / Coburn, C.A. / Stachel, S.J. / Yang, W. / Barrow, J.C. / Neilson, L.A. / McWherter, M. ...Egbertson, M. / McGaughey, G.B. / Pitzenberger, S.M. / Stauffer, S.R. / Coburn, C.A. / Stachel, S.J. / Yang, W. / Barrow, J.C. / Neilson, L.A. / McWherter, M. / Perlow, D. / Fahr, B. / Munshi, S. / Allison, T.J. / Holloway, K. / Selnick, H.G. / Yang, Z. / Swestock, J. / Simon, A.J. / Sankaranarayanan, S. / Colussi, D. / Tugusheva, K. / Lai, M.T. / Pietrak, B. / Haugabook, S. / Jin, L. / Chen, I.W. / Holahan, M. / Stranieri-Michener, M. / Cook, J.J. / Vacca, J. / Graham, S.L.
External linksBioorg. Med. Chem. Lett. / PubMed:26195137
MethodsX-ray diffraction
Resolution1.7 - 2 Å
Structure data

PDB-4zpe:
BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4zpf:
BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4zpg:
BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-4QA:
4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one

ChemComp-HOH:
WATER

ChemComp-4QD:
8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one

ChemComp-4QF:
(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

Source
  • homo sapiens (human)
KeywordsHydrolase/hydrolase inhibitor / Alzheimer Disease / Amyloid Precursor Protein Secretases / Amyloid beta-Peptides / Aspartic Acid Endopeptidases / Binding Sites / Drug Design / Transgenic / Models / Molecular / Protease Inhibitors / Structure-Activity Relationship / Hydrolase-hydrolase inhibitor complex

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