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TitleDesigning Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 2618-2637, Year 2019
Publish dateDec 4, 2018 (structure data deposition date)
AuthorsWatts, E. / Heidenreich, D. / Tucker, E. / Raab, M. / Strebhardt, K. / Chesler, L. / Knapp, S. / Bellenie, B. / Hoelder, S.
External linksJ. Med. Chem. / PubMed:30789735
MethodsX-ray diffraction
Resolution1.2 - 2 Å
Structure data

PDB-6q3y:
Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-6q3z:
Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HG5:
(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one

ChemComp-HOH:
WATER

ChemComp-HG8:
(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one

Source
  • homo sapiens (human)
KeywordsGENE REGULATION / BRD4(BD1) / inhibitor / complex / Structural Genomics / Structural Genomics Consortium / SGC

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