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TitleDevelopment of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 13, Page 1165-1171, Year 2022
Publish dateMay 9, 2022 (structure data deposition date)
AuthorsHill, M.D. / Fang, H. / Norris, D. / Delucca, G.V. / Huang, H. / DeBenedetto, M. / Quesnelle, C. / Schmitz, W.D. / Tokarski, J.S. / Sheriff, S. ...Hill, M.D. / Fang, H. / Norris, D. / Delucca, G.V. / Huang, H. / DeBenedetto, M. / Quesnelle, C. / Schmitz, W.D. / Tokarski, J.S. / Sheriff, S. / Yan, C. / Fanslau, C. / Haarhoff, Z. / Huang, C. / Kramer, M. / Madari, S. / Menard, K. / Monereau, L. / Morrison, J. / Raghavan, N. / Shields, E.E. / Simmermacher-Mayer, J. / Sinz, M. / Tye, C.K. / Westhouse, R. / Xie, C. / Zhang, H. / Zhang, L. / Zvyaga, T. / Lee, F. / Gavai, A.V. / Degnan, A.P.
External linksAcs Med. Chem. Lett. / PubMed:35859878
MethodsX-ray diffraction
Resolution1.685 Å
Structure data

PDB-7uzn:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP
Method: X-RAY DIFFRACTION / Resolution: 1.685 Å

Chemicals

ChemComp-PQF:
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol

ChemComp-NA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / BROMODOMAIN-CONTAINING PROTEIN 4 ISOFORM LONG / BRD4 / BROMODOMAIN CONTAINING PROTEIN 4 / CAP / HUNK1 / MCAP / MITOTIC CHROMOSOME ASSOCIATED PROTEIN

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