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TargetMol | Compound Library

蛋白相互作用非大环化合物库

PPI Library(Non-Macrocyclic)

产品编号 AN2800

蛋白质相互作用( PPI )是一类非常有前景的治疗靶点,因为它们在调节重要的细胞过程中起着关键作用。寻找与疾病相关的PPI并开发相应的治疗药物越来越引起人们的兴趣。历史上,小分子PPI抑制剂的开发一直面临着多重挑战。PPIs的分子复杂性涉及大而扁平的界面,并且缺乏合适的筛选库来匹配目标蛋白的结构需求,使得许多早期的PPIs导向发现项目取得了有限的成果。随着结构生物学的进一步发展和"热点"区域的鉴定,为合理设计小分子调节剂提供了更有力的依据。这与对PPI相关化学空间的广泛分析和建立以PPI为中心的化学库的若干策略的发展相吻合。 在Asinex,我们开发了一种整体的方法来丰富我们的筛选库,以发现新的化学类型,这将有利于探索多种PPI。这包括创建具有PPI特权的砌块、片段和新颖的结构复杂的α -螺旋模拟骨架,所有这些都得益于方便合成的强大方法。α-螺旋是蛋白质中常见的二级结构类型。这种结构也相当紧凑,与其他二级结构元素形成对比,为设计模仿这一重要模体的类药分子提供了机会。一些α-螺旋模拟物分子已被证明可用于靶向治疗意义的PPIs,包括著名的HDM2 ( HDM4 )和BCL - 2家族抑制剂。基于几种计算机药效团模型,我们设计和开发了能够重现α-螺旋基序的取代几何结构并将残余基团显示到热点口袋的合成骨架。在我们的PPI / α-螺旋模拟库中的药效团搜索发现了几个有希望的苗头分子,根据对接评分算法进一步确定优先级。自2008年以来,ASINEX一直致力于蛋白质相互作用(PPI)库的设计和合成。该文件包含了我们Signature和BioDesign库中所有可用的非大环PPI化合物。非大环PPI库中有11439个化合物。

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产品编号 AN2800

蛋白相互作用非大环化合物库
规格
  • 1 mg
  • 100 μL x 10 mM (in DMSO)
  • 250 μL x 10 mM (in DMSO)
询价 & 定制

Product Description Product Description

There is an increasing interest in identifying disease-relevant PPI and developing the corresponding therapeutic agents. Historically the development of small-molecule PPI inhibitors has been associated with multiple challenges. The molecular complexity of PPIs involving large and flat interfaces and a lack of appropriate screening libraries that would match the structural requirements of the target protein made many early PPI-directed discovery programs fall short. Further advances in structural biology, identification of the “hot spot” regions provided a stronger basis for a rational design of small molecule modulators. That coincided with extensive analysis of the PPI-relevant chemical space and the development of several strategies for building PPI-focused chemical libraries. At Asinex we have developed a holistic approach for the enrichment of our screening libraries with novel chemotypes that would be beneficial for exploring multiple PPIs. That includes the creation of PPI privileged building blocks, fragments, and novel structurally sophisticated a-helix mimetic scaffolds, all enhanced by powerful methodologies for their convenient synthesis. An α-helix is the most common type of secondary structure in proteins. This structure is also quite compact, in contrast to other secondary structural elements, providing the opportunity for the design of drug-like molecules mimicking this important motif. Several α-helix mimetics molecules have proved to be useful for targeting therapeutically significant PPIs including notable examples of HDM2(HDM4) and the BCL-2 family inhibitors. Based on several in silico pharmacophore models, we designed and developed synthetic scaffolds that are able to reproduce the substitution geometry of an α-helical motif and display the residual groups toward the hot spot pockets. A pharmacophore search in our PPI/α-helix mimetic library revealed several promising hits that were further prioritized based on docking scoring algorithms.

Packaging And Storage | TargetMol 包装和储存

  • 可选用DMSO耐受的96/384孔板或2D 条形码编码管;
  • 干粉蓝冰运输,DMSO溶液干冰运输;
  • 排布:96孔板:1st & 12th 空白对照,384孔板:1st & 2nd & 23th & 24th空白对照。

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