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TitleDesign and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 14, Page 1231-1236, Year 2023
Publish dateJul 23, 2023 (structure data deposition date)
AuthorsBamborough, P. / Chung, C.W. / Goodwin, N.C. / Mitchell, D.J. / Neipp, C.E. / Phillipou, A. / Preston, A. / Prinjha, R.K. / Soden, P.E. / Watson, R.J. / Demont, E.H.
External linksAcs Med. Chem. Lett. / PubMed:37736196
MethodsX-ray diffraction
Resolution1.952 - 2.378 Å
Structure data

PDB-8pxm:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
Method: X-RAY DIFFRACTION / Resolution: 2.378 Å

PDB-8pxn:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
Method: X-RAY DIFFRACTION / Resolution: 1.952 Å

Chemicals

ChemComp-ZTY:
(1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-ZTT:
(1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / INHIBITOR / HISTONE / EPIGENETIC READER / BROMODOMAIN / BRD4 / BROMODOMAIN CONTAINING PROTEIN 4 / ANTAGONIST

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