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TitleFragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 1281-1297, Year 2015
Publish dateJun 30, 2014 (structure data deposition date)
AuthorsZhao, L. / Wang, Y. / Cao, D.Y. / Chen, T.T. / Wang, Q. / Li, Y. / Xu, Y.C. / Zhang, N. / Wang, X. / Chen, D. ...Zhao, L. / Wang, Y. / Cao, D.Y. / Chen, T.T. / Wang, Q. / Li, Y. / Xu, Y.C. / Zhang, N. / Wang, X. / Chen, D. / Chen, L. / Chen, Y.L. / Xia, G. / Shi, Z. / Liu, Y.C. / Lin, Y. / Miao, Z. / Shen, J. / Xiong, B.
External linksJ. Med. Chem. / PubMed:25559428
MethodsX-ray diffraction
Resolution1.28 - 1.41 Å
Structure data

PDB-4qr3:
Brd4 Bromodomain 1 complex with its novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.374 Å

PDB-4qr4:
Brd4 Bromodomain 1 complex with its novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-4qr5:
Brd4 Bromodomain 1 complex with its novel inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

Chemicals

ChemComp-BNJ:
N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide

ChemComp-HOH:
WATER

ChemComp-BNK:
2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide

ChemComp-BNM:
N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/TRANSCRIPTION INHIBITOR / BRD4 / Bromodomain / four alpha helices / TRANSCRIPTION-TRANSCRIPTION INHIBITOR complex

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