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Structure paper

TitlePyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 28, Page 987-992, Year 2018
Publish dateJan 2, 2018 (structure data deposition date)
AuthorsHu, Z. / Wang, C. / Han, W. / Rossi, K.A. / Bozarth, J.M. / Wu, Y. / Sheriff, S. / Myers, J.E. / Luettgen, J.M. / Seiffert, D.A. ...Hu, Z. / Wang, C. / Han, W. / Rossi, K.A. / Bozarth, J.M. / Wu, Y. / Sheriff, S. / Myers, J.E. / Luettgen, J.M. / Seiffert, D.A. / Wexler, R.R. / Quan, M.L.
External linksBioorg. Med. Chem. Lett. / PubMed:29501396
MethodsX-ray diffraction
Resolution2.35 Å
Structure data

PDB-6c0s:
Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

Chemicals

ChemComp-EEJ:
methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex / serine protease / blood coagulation factor / protein inhibitor complex

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