ArticleJournal of medicinal chemistry2023
Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
Article in Journal of medicinal chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- A General Photoredox Platform for the Hydroarylation of Olefins.Journal of the American Chemical Society · 2026Article
- Making Sense of Heteroatom Effects in π-π Interactions.Journal of the American Chemical Society · 2025Article
- A Predictive Model for Thiol Reactivity ofJournal of medicinal chemistry · 2025Article
- Revisiting the Hunter-Sanders Model for π-π Interactions.Journal of the American Chemical Society · 2025Article
- Aryl Acid-Alcohol Cross-Coupling: C(spJournal of the American Chemical Society · 2025Article
- Stacking Interactions of Druglike Heterocycles with Nucleobases.Journal of chemical information and modeling · 2025Article
- Cycloadditions of 4-Alkenyl-2-aminothiazoles with Nitroalkenes in the Formal Synthesis of Pramipexole: An Experimental and Computational Study.The Journal of organic chemistry · 2024Article
- Triple Radical Sorting: Aryl-Alkylation of Alkenes.Journal of the American Chemical Society · 2024Article
Corrections and comments
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Authors and funding
19 authors.
Funding
Abstract
Heteroaromatic stacking interactions are important in drug binding, supramolecular chemistry, and materials science, making protein-ligand model systems of these interactions of considerable interest. Here we studied 30 congeneric ligands that each present a distinct heteroarene for stacking between tyrosine residues at the dimer interface of procaspase-6. Complex X-ray crystal structures of 10 analogs showed that stacking geometries were well conserved, while high-accuracy computations showed that heteroarene stacking energy was well correlated with predicted overall ligand binding energies. Empirically determined
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Registered trials
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