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TitleDiscovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7226-7242, Year 2020
Publish dateMar 12, 2020 (structure data deposition date)
AuthorsYang, W. / Wang, Y. / Lai, A. / Clark, C.G. / Corte, J.R. / Fang, T. / Gilligan, P.J. / Jeon, Y. / Pabbisetty, K.B. / Rampulla, R.A. ...Yang, W. / Wang, Y. / Lai, A. / Clark, C.G. / Corte, J.R. / Fang, T. / Gilligan, P.J. / Jeon, Y. / Pabbisetty, K.B. / Rampulla, R.A. / Mathur, A. / Kaspady, M. / Neithnadka, P.R. / Arumugam, A. / Raju, S. / Rossi, K.A. / Myers Jr., J.E. / Sheriff, S. / Lou, Z. / Zheng, J.J. / Chacko, S.A. / Bozarth, J.M. / Wu, Y. / Crain, E.J. / Wong, P.C. / Seiffert, D.A. / Luettgen, J.M. / Lam, P.Y.S. / Wexler, R.R. / Ewing, W.R.
External linksJ. Med. Chem. / PubMed:32456431
MethodsX-ray diffraction
Resolution1.95 Å
Structure data

PDB-6w50:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-SWP:
methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / SERINE PROTEASE / BLOOD COAGULATION FACTOR / PROTEIN INHIBITOR COMPLEX / HYDROLASE-HYDROLASE INHIBITOR complex

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