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TitleThe novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 7159-7163, Year 2010
Publish dateFeb 1, 2010 (structure data deposition date)
AuthorsWang, J.L. / Limburg, D. / Graneto, M.J. / Springer, J. / Hamper, J.R. / Liao, S. / Pawlitz, J.L. / Kurumbail, R.G. / Maziasz, T. / Talley, J.J. ...Wang, J.L. / Limburg, D. / Graneto, M.J. / Springer, J. / Hamper, J.R. / Liao, S. / Pawlitz, J.L. / Kurumbail, R.G. / Maziasz, T. / Talley, J.J. / Kiefer, J.R. / Carter, J.
External linksBioorg. Med. Chem. Lett. / PubMed:20709553
MethodsX-ray diffraction
Resolution2.19 - 2.8 Å
Structure data

PDB-3ln0:
Structure of compound 5c-S bound at the active site of COX-2
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3ln1:
Structure of celecoxib bound at the COX-2 active site
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3mqe:
Structure of SC-75416 bound at the COX-2 active site
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-3ntg:
Crystal structure of COX-2 with selective compound 23d-(R)
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-52B:
(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

ChemComp-BOG:
octyl beta-D-glucopyranoside / detergent*YM

ChemComp-HOH:
WATER

ChemComp-CEL:
4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE / antiinflammatory, inhibitor*YM

ChemComp-416:
(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

ChemComp-D72:
(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Source
  • mus musculus (house mouse)
KeywordsOXIDOREDUCTASE / COX2 / COX-2 / PGH2S-2 / cyclooxygenase-2 / Dioxygenase / Disulfide bond / Endoplasmic reticulum / Fatty acid biosynthesis / Glycoprotein / Heme / Iron / Lipid synthesis / Membrane / Metal-binding / Microsome / Peroxidase / Phosphoprotein / Prostaglandin biosynthesis

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