Target
Prostaglandin G/H synthase 2
Ligand
BDBM50297696
Substrate
n/a
Meas. Tech.
ChEMBL_583916 (CHEMBL1059968)
IC50
23±n/a nM
Citation
 Beswick, PJBlackaby, APBountra, CBrown, TBrowning, KCampbell, IBCorfield, JGleave, RJGuntrip, SBHall, RMHindley, SLambeth, PFLucas, FMathews, NNaylor, APlayer, HPrice, HSSidebottom, PJTaylor, NLWebb, GWiseman, J Identification and optimisation of a novel series of pyrimidine based cyclooxygenase-2 (COX-2) inhibitors. Utilisation of a biotransformation approach. Bioorg Med Chem Lett 19:4509-14 (2009) [PubMed]  Article 
Target
Name:
Prostaglandin G/H synthase 2
Synonyms:
COX2 | Cyclooxygenase | Cyclooxygenase 2 (COX-2) | Cyclooxygenase-2 | Cyclooxygenase-2 (COX-2 AA) | Cyclooxygenase-2 (COX-2 AEA) | Cyclooxygenase-2 (COX-2) | PGH synthase 2 | PGH2_HUMAN | PGHS-2 | PHS II | PTGS2 | Prostaglandin E synthase/G/H synthase 2 | Prostaglandin H2 synthase 2 | Prostaglandin-endoperoxide synthase 2
Type:
Enzyme
Mol. Mass.:
69003.89
Organism:
Homo sapiens (Human)
Description:
Recombinant Cox-2 provided by Cayman (Cayman Chemical Co.,Ann Arbor, MI).
Residue:
604
Sequence:
MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL
  
Inhibitor
Name:
BDBM50297696
Synonyms:
4-(4-fluorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methyl)-5-(4-(methylsulfonyl)phenyl)pyrimidine | CHEMBL558230
Type:
Small organic molecule
Emp. Form.:
C23H20FN3O2S
Mol. Mass.:
421.487
SMILES:
Cn1cccc1Cc1ncc(-c2ccc(cc2)S(C)(=O)=O)c(n1)-c1ccc(F)cc1
Structure:
Search PDB for entries with ligand similarity: