6-({[4-(2,4-Dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6-({[4-(2,4-Dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
• 英文别名: 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• 化学式: C₂₂H₂₆N₂O₃S
• mdl: MFCD03075093
• 分子量: 398.5
• InChiKey: IAJMHXAPLGFHOT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  5

文献信息

• STEREOSTRUCTURE OF DNA RECOMBINATION REPAIR ENZYME AND UTILIZATION THEREOF
  申请人：Riken

  公开号：EP1452590A1

  公开（公告）日：2004-09-01

  A crystal of DNA recombination/repair protein, Rad52 protein is prepared and the three-dimensional structure thereof is determined by X-ray crystallography with the use of the same. The obtained three-dimensional structure of Rad52 protein can be used for screening a variety of mutant enzymes or compounds which binds to the enzyme complex. The mutant Rad52 protein complex, or the compound that binds to the complex so as to modulate the DNA recombinational repairing activity, which are screened by the method of the present invention, can be used for diagnosis and treatment of diseases induced by DNA damages, and detection of the DNA recombinational repairing activity in vivo. Moreover, these substances are usable in drug discovery targeting to Rad52, and gene transfer to a specific site by homologous recombination, etc.

  制备了 DNA 重组/修复蛋白 Rad52 蛋白的晶体，并利用 X 射线晶体学确定了其三维结构。获得的 Rad52 蛋白三维结构可用于筛选各种突变酶或与酶复合物结合的化合物。通过本发明方法筛选出的突变型 Rad52 蛋白复合物，或与该复合物结合从而调节 DNA 重组修复活性的化合物，可用于诊断和治疗由 DNA 损伤诱发的疾病，以及检测体内 DNA 重组修复活性。此外，这些物质还可用于以 Rad52 为靶点的药物研发，以及通过同源重组将基因转移到特定位点等。