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Structure paper

TitlePotent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 414-417, Year 2008
Publish dateJul 10, 2007 (structure data deposition date)
AuthorsIserloh, U. / Wu, Y. / Cumming, J.N. / Pan, J. / Wang, L.Y. / Stamford, A.W. / Kennedy, M.E. / Kuvelkar, R. / Chen, X. / Parker, E.M. ...Iserloh, U. / Wu, Y. / Cumming, J.N. / Pan, J. / Wang, L.Y. / Stamford, A.W. / Kennedy, M.E. / Kuvelkar, R. / Chen, X. / Parker, E.M. / Strickland, C. / Voigt, J.
External linksBioorg. Med. Chem. Lett. / PubMed:18023580
MethodsX-ray diffraction
Resolution1.5 - 2.2 Å
Structure data

PDB-2qk5:
Structure of BACE1 bound to SCH626485
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-2qmd:
Structure of BACE Bound to SCH722924
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-2qmf:
Structure of BACE Bound to SCH735310
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-2qp8:
Structure of BACE Bound to SCH734723
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-CS5:
N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE

ChemComp-HOH:
WATER

ChemComp-TAR:
D(-)-TARTARIC ACID

ChemComp-CS7:
N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE

ChemComp-CS9:
N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE

ChemComp-SC7:
N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BACE1 / protease / Alternative splicing / Aspartyl protease / Glycoprotein / Membrane / Transmembrane / Zymogen

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