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TitlePotent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 784-803, Year 2019
Publish dateOct 16, 2019 (structure data deposition date)
AuthorsCorte, J.R. / Pinto, D.J.P. / Fang, T. / Osuna, H. / Yang, W. / Wang, Y. / Lai, A. / Clark, C. / Sun, J.H. / Rampulla, R.A. ...Corte, J.R. / Pinto, D.J.P. / Fang, T. / Osuna, H. / Yang, W. / Wang, Y. / Lai, A. / Clark, C. / Sun, J.H. / Rampulla, R.A. / Mathur, A. / Kaspady, M. / Neithnadka, P.R. / Li, Y.X. / Rossi, K.A. / Myers, J.E. / Sheriff, S. / Lou, Z. / Harper, T.W. / Huang, C.S. / Zheng, J.J. / Bozarth, J.M. / Wu, Y. / Wong, P.C. / Crain, E. / Seiffert, D.A. / Luettgen, J.M. / Lam, P. / Wexler, R.R. / Ewing, W.R.
External linksJ. Med. Chem. / PubMed:31833761
MethodsX-ray diffraction
Resolution2.23 - 2.53 Å
Structure data

PDB-5qtt:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-5qtu:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

Chemicals

ChemComp-QEY:
methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-QEV:
methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

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

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