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TitleDiscovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 5579-5601, Year 2014
Publish dateFeb 6, 2014 (structure data deposition date)
AuthorsPatel, M.R. / Bhatt, A. / Steffen, J.D. / Chergui, A. / Murai, J. / Pommier, Y. / Pascal, J.M. / Trombetta, L.D. / Fronczek, F.R. / Talele, T.T.
External linksJ. Med. Chem. / PubMed:24922587
MethodsX-ray diffraction
Resolution3.314 - 3.65 Å
Structure data

PDB-4opx:
Structure of Human PARP-1 bound to a DNA double strand break in complex with (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 3.314 Å

PDB-4oqa:
Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 3.65 Å

PDB-4oqb:
Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 3.362 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-2UR:
(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide

ChemComp-2US:
(2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

ChemComp-2UT:
(2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/DNA/TRANSFERASE INHIBITOR / zinc finger / DNA binding / PARP / polymerase / DNA repair / poly(ADP-ribosyl)ation / TRANSFERASE-DNA-TRANSFERASE INHIBITOR complex

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