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TitleDiscovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1770-1785, Year 2022
Publish dateApr 1, 2021 (structure data deposition date)
AuthorsDilger, A.K. / Pabbisetty, K.B. / Corte, J.R. / De Lucca, I. / Fang, T. / Yang, W. / Pinto, D.J.P. / Wang, Y. / Zhu, Y. / Mathur, A. ...Dilger, A.K. / Pabbisetty, K.B. / Corte, J.R. / De Lucca, I. / Fang, T. / Yang, W. / Pinto, D.J.P. / Wang, Y. / Zhu, Y. / Mathur, A. / Li, J. / Hou, X. / Smith, D. / Sun, D. / Zhang, H. / Krishnananthan, S. / Wu, D.R. / Myers Jr., J.E. / Sheriff, S. / Rossi, K.A. / Chacko, S. / Zheng, J.J. / Galella, M.A. / Ziemba, T. / Dierks, E.A. / Bozarth, J.M. / Wu, Y. / Crain, E. / Wong, P.C. / Luettgen, J.M. / Wexler, R.R. / Ewing, W.R.
External linksJ. Med. Chem. / PubMed:34494428
MethodsX-ray diffraction
Resolution0.924 Å
Structure data

PDB-7mbo:
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
Method: X-RAY DIFFRACTION / Resolution: 0.924 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-YXG:
Milvexian / anticoagulant, inhibitor*YM

ChemComp-HOH:
WATER

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

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