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TitleAntibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 2576-2607, Year 2021
Publish dateOct 21, 2020 (structure data deposition date)
AuthorsDragovich, P.S. / Pillow, T.H. / Blake, R.A. / Sadowsky, J.D. / Adaligil, E. / Adhikari, P. / Chen, J. / Corr, N. / Dela Cruz-Chuh, J. / Del Rosario, G. ...Dragovich, P.S. / Pillow, T.H. / Blake, R.A. / Sadowsky, J.D. / Adaligil, E. / Adhikari, P. / Chen, J. / Corr, N. / Dela Cruz-Chuh, J. / Del Rosario, G. / Fullerton, A. / Hartman, S.J. / Jiang, F. / Kaufman, S. / Kleinheinz, T. / Kozak, K.R. / Liu, L. / Lu, Y. / Mulvihill, M.M. / Murray, J.M. / O'Donohue, A. / Rowntree, R.K. / Sawyer, W.S. / Staben, L.R. / Wai, J. / Wang, J. / Wei, B. / Wei, W. / Xu, Z. / Yao, H. / Yu, S.F. / Zhang, D. / Zhang, H. / Zhang, S. / Zhao, Y. / Zhou, H. / Zhu, X.
External linksJ. Med. Chem. / PubMed:33596073
MethodsX-ray diffraction
Resolution1.286 - 2.281 Å
Structure data

PDB-7khh:
Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide)
Method: X-RAY DIFFRACTION / Resolution: 2.281 Å

PDB-7khl:
BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate)
Method: X-RAY DIFFRACTION / Resolution: 1.286 Å

Chemicals

ChemComp-WEP:
N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide

ChemComp-HOH:
WATER

ChemComp-WEM:
methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsPEPTIDE BINDING PROTEIN / PROTAC / CELL CYCLE / SBDD

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