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Structure paper

TitleStructure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 3037-3058, Year 2018
Publish dateAug 21, 2017 (structure data deposition date)
AuthorsZhang, M. / Zhang, Y. / Song, M. / Xue, X. / Wang, J. / Wang, C. / Zhang, C. / Li, C. / Xiang, Q. / Zou, L. ...Zhang, M. / Zhang, Y. / Song, M. / Xue, X. / Wang, J. / Wang, C. / Zhang, C. / Li, C. / Xiang, Q. / Zou, L. / Wu, X. / Wu, C. / Dong, B. / Xue, W. / Zhou, Y. / Chen, H. / Wu, D. / Ding, K. / Xu, Y.
External linksJ. Med. Chem. / PubMed:29566488
MethodsX-ray diffraction
Resolution1.42 - 2 Å
Structure data

PDB-5y8c:
Crystal Structure Analysis of the BRD4
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-5y8w:
Crystal Structure Analysis of the BRD4
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5y8y:
Crystal Structure Analysis of the BRD4
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-5y8z:
Crystal Structure Analysis of the BRD4
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-5y93:
Crystal Structure Analysis of the BRD4
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-5y94:
Crystal Structure Analysis of the BRD4
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-NO3:
NITRATE ION

ChemComp-8P9:
5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-8PU:
5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide

ChemComp-NA:
Unknown entry

ChemComp-8PX:
5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide

ChemComp-8Q3:
5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

ChemComp-8Q9:
2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide

ChemComp-8QC:
5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / BRD4(1) / Bromodomain

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