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Article

Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere.

ACS chemical biology - 18 Dec 2015

Wilcken Rainer, Zimmermann Markus O, Bauer Matthias R, Rutherford Trevor J, Fersht Alan R, Joerger Andreas C, Boeckler Frank M

Abstract excerpt

Bioisosteric replacements are widely used in medicinal chemistry to improve physicochemical and ADME properties of molecules while retaining or improving affinity. Here, using the p53 cancer mutant Y220C as a test case, we investigate both computationally and experimentally whether an ethynyl moiety is a suitable bioisostere to replace iodine in ligands that form halogen bonds with the protein backbone. This...

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PMID: 26378745
DOI: 10.1021/acschembio.5b00515
PMCID: PMC4836799

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

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