Structure-based parallel medicinal chemistry approach to improve metabolic stability of benzopyran COX-2 inhibitors.

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Xing L, Hamper BC, Fletcher TR, Wendling JM, Carter J, Gierse JK, Liao S

Structure-based parallel medicinal chemistry approach to improve metabolic stability of benzopyran COX-2 inhibitors.

Bioorg Med Chem Lett. 2011 Feb 1;21(3):993-6. doi: 10.1016/j.bmcl.2010.12.023. Epub 2010 Dec 10.

PubMed ID

21215625 [ View in PubMed

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Abstract

Combination of the structure-based design and solid-phase parallel synthesis provided an integrated approach to rapidly develop the structure-activity relationship of benzopyran COX-2 inhibitors. Binding free energies predicted by free energy perturbation theory yielded good agreement with experimental results. New potent and selective lead compounds with improved metabolic properties were identified.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Celecoxib	Prostaglandin G/H synthase 2	IC 50 (nM)	40	N/A	N/A	Details