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Structure paper

TitleDiscovery of Epigenetic Regulator I-Bet762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the Bet Bromodomains.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 7501-, Year 2013
Publish dateSep 17, 2013 (structure data deposition date)
AuthorsMirguet, O. / Gosmini, R. / Toum, J. / Clement, C. / Barnathan, M. / Brusq, J. / Mordaunt, J.E. / Grimes, R. / Crowe, M. / Pineau, O. ...Mirguet, O. / Gosmini, R. / Toum, J. / Clement, C. / Barnathan, M. / Brusq, J. / Mordaunt, J.E. / Grimes, R. / Crowe, M. / Pineau, O. / Ajakane, M. / Daugan, A. / Jeffrey, P. / Cutler, L. / Haynes, A. / Smithers, N. / Chung, C. / Bamborough, P. / Uings, I.J. / Lewis, T. / Witherington, J. / Parr, N. / Prinjha, R. / Nicodeme, E.
External linksJ. Med. Chem. / PubMed:24015967
MethodsX-ray diffraction
Resolution1.55 - 1.87 Å
Structure data

PDB-4c66:
Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-4c67:
Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

Chemicals

ChemComp-H4C:
4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium

ChemComp-HOH:
WATER

ChemComp-L5S:
13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / TRANSCRIPTION REGULATION / INHIBITOR / EPIGENETIC READER / ANTAGONIST / HISTONE / EPIGENETIC READER BRD4 / BROMODOMAIN CONTAINING PROTEIN 4

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