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Structure paper

TitleCore Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 4181-, Year 2013
Publish dateAug 16, 2012 (structure data deposition date)
AuthorsGinman, T. / Viklund, J. / Malmstrom, J. / Blid, J. / Emond, R. / Forsblom, R. / Johansson, A. / Kers, A. / Lake, F. / Sehgelmeble, F. ...Ginman, T. / Viklund, J. / Malmstrom, J. / Blid, J. / Emond, R. / Forsblom, R. / Johansson, A. / Kers, A. / Lake, F. / Sehgelmeble, F. / Sterky, K.J. / Bergh, M. / Lindgren, A. / Johansson, P. / Jeppsson, F. / Falting, J. / Gravenfors, Y. / Rahm, F.
External linksJ. Med. Chem. / PubMed:23126626
MethodsX-ray diffraction
Resolution1.5 - 1.8 Å
Structure data

PDB-4b70:
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4b72:
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4b77:
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4b78:
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-WM9:
(2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine

ChemComp-HOH:
WATER

ChemComp-2FB:
(6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-54M:
(5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine

ChemComp-KGG:
(3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / HYDROLASE INHIBITOR / LEAD GENERATION / STRUCTURE-BASED DRUG DESIGN

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