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Updated: Jun 5, 2025

Covalent Fragment Screening Using the Quantitative Irreversible Tethering Assay

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Published on: February 28, 2025

Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors.

Zheng Zhao¹, Philip E Bourne¹

¹School of Data Science and Department of Biomedical Engineering, University of Virginia, Charlottesville, Virginia 22904, United States.

Journal of Chemical Information and Modeling

|December 10, 2024

Summary

This summary is machine-generated.

Medicinal chemists can now explore new electrophile chemical space for designing covalent kinase inhibitors (CKIs). This study analyzes extended warheads, offering insights to guide CKI development.

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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

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Published on: October 26, 2015

Area of Science:

Medicinal Chemistry
Chemical Biology
Drug Discovery

Background:

Designing covalent kinase inhibitors (CKIs) requires careful selection of electrophilic warheads for precise nucleophile interaction.
Limited known electrophiles necessitate exploring adjacent chemical space to expand options for covalent inhibition.

Purpose of the Study:

To systematically analyze characteristics of warheads and adjacent fragments for CKI design.
To provide structural insights and delineate chemical properties of extended warheads.

Main Methods:

Collected a dataset of 16,961 cysteine-targeted CKIs from multiple databases.
Analyzed 30 common warheads and 1344 unique adjacent fragments within extended warheads.

Main Results:

Identified popular patterns in extended warheads, including reversible CKI patterns for cyanoacrylamide and aldehyde warheads.
Provided structural insights and chemical properties of extended warheads.

Conclusions:

This study offers medicinal chemists novel insights into extended warheads for CKI design.
Presents a comprehensive resource of adjacent fragments to guide CKI synthesis and optimization.