3ln1

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3ln1, resolution 2.40Å ()
Ligands: , , ,
Gene: Cox-2, Cox2, Pghs-b, prostaglandin H2 synthase 2, Ptgs2, Tis10 (Mus musculus)
Activity: Prostaglandin-endoperoxide synthase, with EC number 1.14.99.1
Related: 6cox


Resources: FirstGlance, OCA, RCSB, PDBsum
Coordinates: save as pdb, mmCIF, xml


Contents

Structure of celecoxib bound at the COX-2 active site

Publication Abstract from PubMed

In this Letter, we provide the structure-activity relationships, optimization of design, testing criteria, and human half-life data for a series of selective COX-2 inhibitors. During the course of our structure-based drug design efforts, we discovered two distinct binding modes within the COX-2 active site for differently substituted members of this class. The challenge of a undesirably long human half-life for the first clinical candidate 1t(1/2)=360h was addressed by multiple strategies, leading to the discovery of 29b-(S) (SC-75416) with t(1/2)=34h.

The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life., Wang JL, Limburg D, Graneto MJ, Springer J, Hamper JR, Liao S, Pawlitz JL, Kurumbail RG, Maziasz T, Talley JJ, Kiefer JR, Carter J, Bioorg Med Chem Lett. 2010 Jul 24. PMID:20709553

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

About this Structure

3ln1 is a 4 chain structure with sequence from Mus musculus. Full crystallographic information is available from OCA.

See Also

Reference

  • Wang JL, Limburg D, Graneto MJ, Springer J, Hamper JR, Liao S, Pawlitz JL, Kurumbail RG, Maziasz T, Talley JJ, Kiefer JR, Carter J. The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life. Bioorg Med Chem Lett. 2010 Jul 24. PMID:20709553 doi:10.1016/j.bmcl.2010.07.054

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