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TitleOrally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Journal, issue, pagesBioorg. Med. Chem., Vol. 24, Page 2257-2272, Year 2016
Publish dateNov 23, 2015 (structure data deposition date)
AuthorsCorte, J.R. / Fang, T. / Pinto, D.J.P. / Orwat, M.J. / Han, W. / Rendina, A.R. / Luettgen, J.M. / Rossi, K.A. / Wei, A. / Ramamurthy, V. ...Corte, J.R. / Fang, T. / Pinto, D.J.P. / Orwat, M.J. / Han, W. / Rendina, A.R. / Luettgen, J.M. / Rossi, K.A. / Wei, A. / Ramamurthy, V. / Myers Jr., J.E. / Sheriff, S. / Narayanan, R. / Harper, T. / Zheng, J.J. / Li, Y.-X. / Seiffert, D.A. / Wexler, R.R. / Quan, M.L.
External linksBioorg. Med. Chem. / PubMed:27073051
MethodsX-ray diffraction
Resolution1.49 - 2.3 Å
Structure data

PDB-5exl:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5exm:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-5exn:
FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

Chemicals

ChemComp-5SS:
4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-5ST:
methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate

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

ChemComp-5SU:
methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate

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

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