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From structure:
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Disordered proteins:
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Format conversion & validation:
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Protein disorder:
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Protein solubility:
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Solid-state NMR:
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Default NMR quantification of H-bond donating ability for bioactive functional groups and isosteres.

NMR quantification of H-bond donating ability for bioactive functional groups and isosteres.

Related Articles NMR quantification of H-bond donating ability for bioactive functional groups and isosteres.

Eur J Med Chem. 2020 Aug 08;207:112693

Authors: Jennings JJ, Milic M, Targos K, Franz AK

Abstract
The H-bond donating ability for 127 compounds including drug fragments and isosteres have been quantified using a simple and rapid method with 31P NMR spectroscopy. Functional groups important to medicinal chemistry were evaluated including carboxylic acids, alcohols, phenols, thioic acids and nitrogen group H-bond donors. 31P NMR shifts for binding to a phosphine oxide probe have a higher correlation with equilibrium constants for H-bonding (log KHA) than acidity (pKa), indicating that these binding experiments are representative of H-bonding ability and not proton transfer. Additionally, 31P NMR binding data for carboxylic acid isosteres correlates with physicochemical properties such as lipophilicity, membrane permeability and plasma protein binding. This method has been used to evaluate the H-bond donating ability of small molecule drug compounds such as NSAIDs and antimicrobials.


PMID: 32862126 [PubMed - as supplied by publisher]



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