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Structure paper

TitleDevelopment of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 15, Page 4411-4416, Year 2005
Publish dateApr 21, 2005 (structure data deposition date)
AuthorsDeng, J.Z. / McMasters, D.R. / Rabbat, P.M. / Williams, P.D. / Coburn, C.A. / Yan, Y. / Kuo, L.C. / Lewis, S.D. / Lucas, B.J. / Krueger, J.A. ...Deng, J.Z. / McMasters, D.R. / Rabbat, P.M. / Williams, P.D. / Coburn, C.A. / Yan, Y. / Kuo, L.C. / Lewis, S.D. / Lucas, B.J. / Krueger, J.A. / Strulovici, B. / Vacca, J.P. / Lyle, T.A. / Burgey, C.S.
External linksBioorg. Med. Chem. Lett. / PubMed:16137886
MethodsX-ray diffraction
Resolution2.2 Å
Structure data

PDB-1zgi:
thrombin in complex with an oxazolopyridine inhibitor 21
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-1zgv:
Thrombin in complex with an oxazolopyridine inhibitor 2
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-382:
(R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE

ChemComp-HOH:
WATER

ChemComp-501:
N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / thrombin / thrombin inhibitor complex / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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