Abz-RRRRAPCN-nY-NH2 | 1092172-45-6

• 分子结构分类: 有机化合物
• 英文名称: Abz-RRRRAPCN-nY-NH2
• CAS: 1092172-45-6
• 化学式: C₅₅H₈₇N₂₅O₁₄S
• 分子量: 1354.52
• InChiKey: WAQUXDRKQRKLEZ-WJQKJTMHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.03
• 重原子数：
  95.0
• 可旋转键数：
  40.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  676.28
• 氢给体数：
  25.0
• 氢受体数：
  20.0

反应信息

• 作为产物：
  描述：

  Fmoc-L-丙氨酸 、 2-(N-叔丁氧羰基氨基)苯甲酸 、 Fmoc-L-脯氨酸 、 Fmoc-S-三苯甲基-L-半胱氨酸 、 Fmoc-N-三苯甲基-L-天冬酰胺 、 Fmoc-Pbf-L-精氨酸 、 Fmoc-3-硝基-L-酪氨酸 在 Fmoc-deprotected Rink Amide MBHA resin 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 作用下， 生成 Abz-RRRRAPCN-nY-NH2
  参考文献：
  名称：

  Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases

  摘要：

  The prime side specificity of dengue protease substrates was investigated by use of proteochemometrics, a technology for drug target interaction analysis. A set of 48 internally quenched peptides were designed using statistical molecular design (SMD) and assayed with proteases of four subtypes of dengue virus (DEN-1-4) for Michaelis (K-m) and cleavage rate constants (k(cat)). The data were subjected to proteochemometrics modeling, concomitantly modeling all peptides on all the four dengue proteases, which yielded highly predictive models for both activities. Detailed analysis of the models then showed that considerably differing physico-chemical properties of amino acids contribute independently to the K-m and kcat activities. For k(cat), only P1' and P2' prime side residues were important, while for K-m all four prime side residues, P1'-P4', were important. The models could be used to identify amino acids for each P' substrate position that are favorable for, respectively, high substrate affinity and cleavage rate. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.08.081