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Structure paper

TitleDiscovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 2818-2823, Year 2015
Publish dateFeb 26, 2015 (structure data deposition date)
AuthorsDuffy, B.C. / Liu, S. / Martin, G.S. / Wang, R. / Hsia, M.M. / Zhao, H. / Guo, C. / Ellis, M. / Quinn, J.F. / Kharenko, O.A. ...Duffy, B.C. / Liu, S. / Martin, G.S. / Wang, R. / Hsia, M.M. / Zhao, H. / Guo, C. / Ellis, M. / Quinn, J.F. / Kharenko, O.A. / Norek, K. / Gesner, E.M. / Young, P.R. / McLure, K.G. / Wagner, G.S. / Lakshminarasimhan, D. / White, A. / Suto, R.K. / Hansen, H.C. / Kitchen, D.B.
External linksBioorg. Med. Chem. Lett. / PubMed:26022843
MethodsX-ray diffraction
Resolution1.33 - 1.6 Å
Structure data

PDB-4yh3:
Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4yh4:
Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d)
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

Chemicals

ChemComp-Y80:
4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one

ChemComp-HOH:
WATER

ChemComp-Y81:
4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

ChemComp-GOL:
GLYCEROL

ChemComp-NA:
Unknown entry

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING / BRD4(1)

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