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ACS Med Chem Lett. 2017 Feb 8;8(3):316-320. doi: 10.1021/acsmedchemlett.6b00481. eCollection 2017 Mar 9.

Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.

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Departments of Medicinal Chemistry, Drug Metabolism Pharmacokinetics, Structural Biology, and Discovery Biology, Gastrointestinal Drug Discovery Unit, Takeda Pharmaceuticals , 10410 Science Center Drive, San Diego, California 92121, United States.


Apoptosis signal-regulating kinase 1 (ASK1/MAP3K) is a mitogen-activated protein kinase family member shown to contribute to acute ischemia/reperfusion injury. Using structure-based drug design, deconstruction, and reoptimization of a known ASK1 inhibitor, a lead compound was identified. This compound displayed robust MAP3K pathway inhibition and reduction of infarct size in an isolated perfused heart model of cardiac injury.


Apoptosis signal-regulating kinase 1 (ASK1); cardiac injury; structure-based drug design (SBDD)

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