Data sets of human and mouse protein kinase inhibitors with curated activity data including covalent inhibitors

Abstract

Aim: Generation of high-quality data sets of protein kinase inhibitors (PKIs). Methodology: Publicly available PKIs with reliable activity data were curated. PKIs with very weak activity were classified as inactive. Analogue series and PKIs containing reactive groups (warheads) enabling covalent inhibition were systematically identified. Exemplary results & data: A total of 155,579 human and 3057 mouse PKIs were obtained. Human PKIs were active 440 kinases and included 13,949 covalent PKIs. The collection of qualifying PKIs and corresponding inactive compounds is made available as an open access deposition. Limitations & next steps: Potential limitations include activity data incompleteness and assay variance. The data set can be used to investigate PKIs with alternative modes of action and calibrate computational methods.

Keywords

• activity data
• analogue series
• covalent inhibition
• inhibitors
• large-scale data analysis
• protein kinases