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TitleDiscovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 1873-1888, Year 2021
Publish dateOct 27, 2020 (structure data deposition date)
AuthorsKoriyama, Y. / Hori, A. / Ito, H. / Yonezawa, S. / Baba, Y. / Tanimoto, N. / Ueno, T. / Yamamoto, S. / Yamamoto, T. / Asada, N. ...Koriyama, Y. / Hori, A. / Ito, H. / Yonezawa, S. / Baba, Y. / Tanimoto, N. / Ueno, T. / Yamamoto, S. / Yamamoto, T. / Asada, N. / Morimoto, K. / Einaru, S. / Sakai, K. / Kanazu, T. / Matsuda, A. / Yamaguchi, Y. / Oguma, T. / Timmers, M. / Tritsmans, L. / Kusakabe, K.I. / Kato, A. / Sakaguchi, G.
External linksJ. Med. Chem. / PubMed:33588527
MethodsX-ray diffraction
Resolution2.3 Å
Structure data

PDB-7dcz:
Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-H3C:
N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BACE1

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