IRAK-4 inhibitors. Part II: A structure-based assessment of imidazo[1,2-a]pyridine binding

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• 作者：George M. Buckley ; Thomas A. Ceska ; Joanne L. Fraser ; Lewis Gowers ; Colin R. Groom ; Alicia Perez Higueruelo ; Kerry Jenkins ; Stephen R. Mack ; Trevor Morgan ; David M. Parry ; William R. Pitt ; Oliver Raus
• 关键词：IRAK ; IRAK-4 ; JNK ; Kinase ; Kinase inhibitor ; IRAK-4 inhibitor ; Homology model ; Imidazopyridine ; Imidazo[1 ; 2-a]pyridine ; Binding mode ; JNK crystal structure ; GASP ; Docking ; Hinge binder ; Hinge region ; Bidentate hydrogen bond ; β ; -Turn ; Protein m
• 刊名：Bioorganic and Medicinal Chemistry Letters
• 出版年：2008
• 期刊代码：10_0960894x
• 类别：ch
• 出版时间：1 June 2008
• 卷：18
• 期：11
• 页码：3291-3295
• 文件大小：523 K

摘要

A potent IRAK-4 inhibitor was identified through routine project cross screening. The binding mode was inferred using a combination of in silico docking into an IRAK-4 homology model, surrogate crystal structure analysis and chemical analogue SAR.