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TitleOptimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 10711-10741, Year 2021
Publish dateMay 2, 2021 (structure data deposition date)
AuthorsLucas, S.C.C. / Atkinson, S.J. / Chung, C.W. / Davis, R. / Gordon, L. / Grandi, P. / Gray, J.J.R. / Grimes, T. / Phillipou, A. / Preston, A.G. ...Lucas, S.C.C. / Atkinson, S.J. / Chung, C.W. / Davis, R. / Gordon, L. / Grandi, P. / Gray, J.J.R. / Grimes, T. / Phillipou, A. / Preston, A.G. / Prinjha, R.K. / Rioja, I. / Taylor, S. / Tomkinson, N.C.O. / Wall, I. / Watson, R.J. / Woolven, J. / Demont, E.H.
External linksJ. Med. Chem. / PubMed:34260229
MethodsX-ray diffraction
Resolution1.301 - 1.602 Å
Structure data

PDB-7oe8:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.301 Å

PDB-7oe9:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.602 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-V9Q:
(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

ChemComp-HOH:
WATER

ChemComp-V9N:
(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / Inhibitor / Bromodomain

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