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TitleX-ray crystallography study and optimization of novel benzothiophene analogs as potent selective estrogen receptor covalent antagonists (SERCAs) with improved potency and safety profiles.
Journal, issue, pagesBioorg. Chem., Vol. 141, Page 106919-106919, Year 2023
Publish dateJan 19, 2022 (structure data deposition date)
AuthorsBai, C. / Lv, Y. / Xiong, S. / Wu, S. / Qi, L. / Ren, S. / Zhu, M. / Dong, H. / Shen, H. / Li, Z. ...Bai, C. / Lv, Y. / Xiong, S. / Wu, S. / Qi, L. / Ren, S. / Zhu, M. / Dong, H. / Shen, H. / Li, Z. / Zhu, Y. / Ye, H. / Hao, H. / Xiao, Y. / Xiang, H. / Luo, G.
External linksBioorg. Chem. / PubMed:37871388
MethodsX-ray diffraction
Resolution2.3 Å
Structure data

PDB-7wnv:
Crystal structure of mutant estrogen receptor alpha Y537S in complex with CO9
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-2I9:
(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / Covalent Inhibitor Transcription factor Oncogene

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