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TitleStructure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
Journal, issue, pagesACS Med Chem Lett, Vol. 4, Page 1218-1223, Year 2013
Publish dateOct 7, 2013 (structure data deposition date)
AuthorsHuang, H. / Guzman-Perez, A. / Acquaviva, L. / Berry, V. / Bregman, H. / Dovey, J. / Gunaydin, H. / Huang, X. / Huang, L. / Saffran, D. ...Huang, H. / Guzman-Perez, A. / Acquaviva, L. / Berry, V. / Bregman, H. / Dovey, J. / Gunaydin, H. / Huang, X. / Huang, L. / Saffran, D. / Serafino, R. / Schneider, S. / Wilson, C. / DiMauro, E.F.
External linksACS Med Chem Lett / PubMed:24900633
MethodsX-ray diffraction
Resolution1.9 - 2.315 Å
Structure data

PDB-4n3r:
Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4n4t:
Co-crystal structure of tankyrase 1 with compound 3 [(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one]
Method: X-RAY DIFFRACTION / Resolution: 2.315 Å

PDB-4n4v:
Co-crystal structure of tankyrase 1 with compound 4 [(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one]
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-2GU:
5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide

ChemComp-HOH:
WATER

ChemComp-2GV:
(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

ChemComp-2GY:
(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / tankyrase / PARP / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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