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TitleIntegrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 5719-5732, Year 2018
Publish dateFeb 5, 2018 (structure data deposition date)
AuthorsHoffer, L. / Voitovich, Y.V. / Raux, B. / Carrasco, K. / Muller, C. / Fedorov, A.Y. / Derviaux, C. / Amouric, A. / Betzi, S. / Horvath, D. ...Hoffer, L. / Voitovich, Y.V. / Raux, B. / Carrasco, K. / Muller, C. / Fedorov, A.Y. / Derviaux, C. / Amouric, A. / Betzi, S. / Horvath, D. / Varnek, A. / Collette, Y. / Combes, S. / Roche, P. / Morelli, X.
External linksJ. Med. Chem. / PubMed:29883107
MethodsX-ray diffraction
Resolution0.95 - 1.19 Å
Structure data

PDB-6fnx:
FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-6fo5:
FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17
Method: X-RAY DIFFRACTION / Resolution: 0.95 Å

Chemicals

ChemComp-DYZ:
7-ethyl-3-(phenylmethyl)purine-2,6-dione

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-DZH:
~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

Source
  • homo sapiens (human)
KeywordsDNA BINDING PROTEIN / INHIBITOR / HISTONE / EPIGENETIC READER / BROMODOMAIN / BRD4(BD1)

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