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TitleDiscovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 8076-8100, Year 2021
Publish dateMay 21, 2021 (structure data deposition date)
AuthorsMcKinzie, D.L. / Winneroski, L.L. / Green, S.J. / Hembre, E.J. / Erickson, J.A. / Willis, B.A. / Monk, S.A. / Aluise, C.D. / Baker, T.K. / Lopez, J.E. ...McKinzie, D.L. / Winneroski, L.L. / Green, S.J. / Hembre, E.J. / Erickson, J.A. / Willis, B.A. / Monk, S.A. / Aluise, C.D. / Baker, T.K. / Lopez, J.E. / Hendle, J. / Beck, J.P. / Brier, R.A. / Boggs, L.N. / Borders, A.R. / Cocke, P.J. / Garcia-Losada, P. / Lowe, S.L. / Mathes, B.M. / May, P.C. / Porter, W.J. / Stout, S.L. / Timm, D.E. / Watson, B.M. / Yang, Z. / Mergott, D.J.
External linksJ. Med. Chem. / PubMed:34081466
MethodsX-ray diffraction
Resolution1.25 - 1.94 Å
Structure data

PDB-7myi:
BACE-1 in complex with compound #6
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7myr:
BACE-1 in complex with compound #18
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-7myu:
BACE-1 in complex with compound #22
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

Chemicals

ChemComp-ZQS:
(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-ZRD:
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

ChemComp-SO4:
SULFATE ION

ChemComp-ZR7:
N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / protease / HYDROLASE-HYDROLASE INHIBITOR complex / HYDROLASE

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