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TitleNovel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7186-7210, Year 2020
Publish dateMay 16, 2019 (structure data deposition date)
AuthorsLi, Y. / Zhao, J. / Gutgesell, L.M. / Shen, Z. / Ratia, K. / Dye, K. / Dubrovskyi, O. / Zhao, H. / Huang, F. / Tonetti, D.A. ...Li, Y. / Zhao, J. / Gutgesell, L.M. / Shen, Z. / Ratia, K. / Dye, K. / Dubrovskyi, O. / Zhao, H. / Huang, F. / Tonetti, D.A. / Thatcher, G.R.J. / Xiong, R.
External linksJ. Med. Chem. / PubMed:32453591
MethodsX-ray diffraction
Resolution1.16 - 2.49 Å
Structure data

PDB-6p05:
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with compound 27
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-7jkw:
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with ZN1-99
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7jky:
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-126
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7jkz:
Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with YF3-126
Method: X-RAY DIFFRACTION / Resolution: 2.49 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-YF2:
N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide

ChemComp-HOH:
WATER

ChemComp-VCV:
N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide

ChemComp-YF6:
N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide

ChemComp-NA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / inhibitor / brd4 / bromodomain / BRD4-BD1 Inhibitor / Selective BRD4-BD1 inhibitor

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