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TitleRational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 3236-3241, Year 2008
Publish dateMar 11, 2008 (structure data deposition date)
AuthorsCumming, J.N. / Le, T.X. / Babu, S. / Carroll, C. / Chen, X. / Favreau, L. / Gaspari, P. / Guo, T. / Hobbs, D.W. / Huang, Y. ...Cumming, J.N. / Le, T.X. / Babu, S. / Carroll, C. / Chen, X. / Favreau, L. / Gaspari, P. / Guo, T. / Hobbs, D.W. / Huang, Y. / Iserloh, U. / Kennedy, M.E. / Kuvelkar, R. / Li, G. / Lowrie, J. / McHugh, N.A. / Ozgur, L. / Pan, J. / Parker, E.M. / Saionz, K. / Stamford, A.W. / Strickland, C. / Tadesse, D. / Voigt, J. / Wang, L. / Wu, Y. / Zhang, L. / Zhang, Q.
External linksBioorg. Med. Chem. Lett. / PubMed:18468890
MethodsX-ray diffraction
Resolution1.72 - 1.8 Å
Structure data

PDB-3cib:
Structure of BACE Bound to SCH727596
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-3cic:
Structure of BACE Bound to SCH709583
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3cid:
Structure of BACE Bound to SCH726222
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-314:
N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

ChemComp-TAR:
D(-)-TARTARIC ACID

ChemComp-HOH:
WATER

ChemComp-316:
N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

ChemComp-318:
N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BACE1 / Aspartyl protease

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