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Title2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
Journal, issue, pagesJ. Med. Chem., Vol. 50, Page 4261-4264, Year 2007
Publish dateMay 23, 2007 (structure data deposition date)
AuthorsBaxter, E.W. / Conway, K.A. / Kennis, L. / Bischoff, F. / Mercken, M.H. / Winter, H.L. / Reynolds, C.H. / Tounge, B.A. / Luo, C. / Scott, M.K. ...Baxter, E.W. / Conway, K.A. / Kennis, L. / Bischoff, F. / Mercken, M.H. / Winter, H.L. / Reynolds, C.H. / Tounge, B.A. / Luo, C. / Scott, M.K. / Huang, Y. / Braeken, M. / Pieters, S.M. / Berthelot, D.J. / Masure, S. / Bruinzeel, W.D. / Jordan, A.D. / Parker, M.H. / Boyd, R.E. / Qu, J. / Alexander, R.S. / Brenneman, D.E. / Reitz, A.B.
External linksJ. Med. Chem. / PubMed:17685503
MethodsX-ray diffraction
Resolution2.4 Å
Structure data

PDB-2q11:
Structure of BACE complexed to compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-2q15:
Structure of BACE complexed to compound 3a
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-XX4:
3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE

ChemComp-HOH:
WATER

ChemComp-3MR:
(4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BACE INHIBITOR COMPLEX

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