共价抑制剂库

Covalent Inhibitor Library
产品编号 L9410
  库化合物信息   Excel SDF

共价抑制剂,也称不可逆抑制剂,是一类有机小分子,能与特定的靶蛋白相互作用并形成共价键,导致蛋白质构象的改变,从而抑制蛋白质的活性。除了部分例外,通过共价抑制剂进行的蛋白质修饰通常是不可逆的。

与非共价抑制剂相比,虽然共价抑制剂在生物活性方面具有较大的优势,但如果这类抑制剂脱靶,也将带来更大的毒副作用。由于共价抑制剂的这种两面性,长期以来药物研发人员对其敬而远之。相当一部分共价抑制剂也是被偶然发现的,甚至人们在一些共价抑制剂上市很多年以后才研究清楚它们的作用机制,但这仍然不能否定共价抑制剂在药物发展史上举足轻重的地位,例如非甾体抗炎药阿司匹林、β-内酰胺类抗生素青霉素、抗癌药物氟尿嘧啶、第三代不可逆EGFR酪氨酸激酶抑制剂AZD9291/Osimertinib(奥斯替尼)等都是比较有名的共价抑制剂。

而近年来,由于可逆抑制剂所面临的难以解决的耐药性等问题,人们又重新重视对共价抑制剂的研发,并愈发认识到,以共价作用与酶结合的药物,相较于非共价药物,由于其特殊的药代动力学性质,使得共价药物的有效浓度大幅度降低、有效作用时间大幅度增加。此外,越来越多的研究发现,人类目前发现的许多重大疾病如恶性肿瘤等,都受着激酶的调节,而这些酶也成为了最引人注目的药物靶点,最近几年大量上市的激酶共价抑制剂给癌症化疗领域带来了新的曙光。因此,通过合理的筛选设计和结构修饰发现共价抑制剂药物也逐渐成为一个药物研发的焦点。

不可逆共价抑制剂分子分为导引头与弹头(warhead)两个部分。进入体内后,导引头与目标靶蛋白结合位点先形成非共价相互作用,随后弹头与目标亲核氨基酸残基发生不可逆共价结合。常见的弹头包括迈克尔受体类、磺酰氟类、二硫键类等。

可逆共价抑制剂的结构与作用机制与不可逆共价抑制剂均相似,而不同的是其与目标靶蛋白的共价结合是可逆的。可逆共价抑制剂的亲电弹头多为氰基、酮羰基等可逆亲核加成反应受体。而其与靶标共价结合的可逆性,使得可逆共价抑制剂的药代动力学特征介于不可逆共价抑制剂和非共价抑制剂之间。可逆共价抑制剂在一定程度上继承了不可逆共价抑制剂作用时间长、有效浓度低等优点,同时也减少了脱靶带来的毒性风险。

为了满足共价抑制剂研究客户的需求,TargetMol 收集了943种小分子,有些是已发现的共价抑制剂分子,有些则包含共价反应基团的常见弹头,如氯乙酰基,2-氯丙酰基,丙烯酰基,1-丙-2-炔基,末端丁-2-炔,酮羰基,二硫键等,希望能够为做共价抑制剂筛选和开发的客户助一臂之力,如您对此库感兴趣,欢迎随时与我们联系~

共价抑制剂库
规格 价格/RMB
100 μL * 10 mM (in DMSO) 109514.00
250 μL * 10 mM (in DMSO) 156466.00
1 mg 156466.00
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产品描述

  • 943种小分子的独特集合,包含已发现的共价抑制剂以及包含某些共价反应基团常见弹头的分子,如氯乙酰基,2-氯丙酰基,丙烯酰基,1-丙-2-炔基,1-丁-2-炔基,酮羰基,二硫键等,可以用于共价抑制剂药物研发;
  • 结构多样,有些分子已上市或进入临床;
  • 详细的说明书,化合物结构、靶点信息、IC50值、活性描述等;
  • NMR、HPLC/LCMS等多种检测技术保证产品结构正确,纯度高,减少假阳性。

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