化学
小脑
泛素连接酶
酪蛋白激酶1
脚手架
生物化学
结构-活动关系
立体化学
组合化学
泛素
计算生物学
激酶
体外
生物
蛋白激酶A
基因
数据库
计算机科学
作者
Qixiang Geng,Zixuan Jiang,Woong Sub Byun,Katherine A. Donovan,Zhe Zhuang,Fen Jiang,Hannah Marie Jones,Hlib Razumkov,Michelle T. Tang,Roman C. Sarott,Eric S. Fischer,Steven M. Corsello,Stephen M. Hinshaw,Nathanael S. Gray
标识
DOI:10.1101/2024.10.01.616159
摘要
Molecular glue degraders (MGDs) are small molecules that facilitate proximity between a target protein and an E3 ubiquitin ligase thereby inducing target protein degradation. Glutarimide-containing compounds are MGDs that bind to cereblon (CRBN) and recruit neosubstrates. Through explorative synthesis of a glutarimide-based library, we discovered a series of molecules that induce casein kinase 1 alpha (CK1α) degradation. By scaffold hopping and rational modification of the chemical scaffold, we identified an imidazo[1,2-a]pyrimidine compound that induces potent and selective CK1α degradation. A structure-activity relationship study of the lead compound, QXG-6442, identified the structural features that contribute to degradation potency and selectivity compared to other frequently observed neosubstrates. The glutarimide library screening and structure activity relationship medicinal chemistry approach we employed is generally useful for developing new molecular glue degraders towards new targets of interest.
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