ArticleACS medicinal chemistry letters2023
How Ligands Interact with the Kinase Hinge.
Article in ACS medicinal chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Identification and biological evaluation of benzimidazole-based compounds as novel TGFβR1 inhibitors.Journal of enzyme inhibition and medicinal chemistry · 2026Article
- Structure-Based Identification of JAK1-Selective Candidates Using Ensemble Docking and Interaction Analysis.Pharmaceuticals (Basel, Switzerland) · 2026Article
- In silico discovery and experimental validation of natural derivatives as inhibitor of phosphoinositide Kinase, PIKfyve.Journal of computer-aided molecular design · 2025Article
- Exploratory Covalent Docking of Michael-Acceptor Natural Products at Reactive Cysteines in Cancer Tyrosine Kinases.International journal of molecular sciences · 2025Article
- Potent kinase inhibitors from the Merck KGaA OGHL: Novel hits against Trypanosoma brucei with potential for repurposing.PLoS neglected tropical diseases · 2025Article
- Identification of a Potent CDK8 Inhibitor Using Structure-Based Virtual Screening.Journal of chemical information and modeling · 2025Article
- Identification of dual inhibitors of ROCK1 and TGFBR1 for overcoming metastasis: an integrated pharmacophore and docking driven CADD strategy.In silico pharmacology · 2025Article
- Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors.Journal of chemical information and modeling · 2024Article
- Global hinge sites of proteins as target sites for drug binding.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Occurrence of "Natural Selection" in Successful Small Molecule Drug Discovery.Journal of medicinal chemistry · 2024Article
- Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites.Journal of chemical information and modeling · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
ATP-competitive kinase inhibitors form hydrogen bond interactions with the kinase hinge region at the adenine binding site. Thus, it is crucial to explore hinge-ligand recognition as part of a rational drug design strategy. Here, harnessing known ligand-bound kinase structures and experimental assay resources, we first created a kinase structure-assay database (KSAD) containing 2705 nM ligand-bound kinase complexes. Then, using KSAD, we systematically investigate hinge-ligand binding patterns using interaction fingerprints, thereby delineating 15 different hydrogen-bond interaction modes. We believe these results will be valuable for
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Registered trials
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