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TitleNovel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 2068-2073, Year 2010
Publish dateDec 16, 2009 (structure data deposition date)
AuthorsMalamas, M.S. / Barnes, K. / Hui, Y. / Johnson, M. / Lovering, F. / Condon, J. / Fobare, W. / Solvibile, W. / Turner, J. / Hu, Y. ...Malamas, M.S. / Barnes, K. / Hui, Y. / Johnson, M. / Lovering, F. / Condon, J. / Fobare, W. / Solvibile, W. / Turner, J. / Hu, Y. / Manas, E.S. / Fan, K. / Olland, A. / Chopra, R. / Bard, J. / Pangalos, M.N. / Reinhart, P. / Robichaud, A.J.
External linksBioorg. Med. Chem. Lett. / PubMed:20223661
MethodsX-ray diffraction
Resolution2.1 - 2.362 Å
Structure data

PDB-3l38:
Bace1 in complex with the aminopyridine Compound 44
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3l3a:
Bace-1 with the aminopyridine Compound 32
Method: X-RAY DIFFRACTION / Resolution: 2.362 Å

Chemicals

ChemComp-879:
6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine

ChemComp-HOH:
WATER

ChemComp-625:
4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile

Source
  • homo sapiens (human)
KeywordsHYDROLASE / beta-secretase / bace-1 / aminopyridine / inhibitor / Aspartyl protease / Disulfide bond / Protease / Transmembrane / Zymogen

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