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Target
Prostaglandin G/H synthase 2
Ligand
BDBM50150204
Substrate
n/a
Meas. Tech.
ChEMBL_159896 (CHEMBL766724)
IC50
1120±n/a nM
Citation
 Caturla, F; Jiménez, JM; Godessart, N; Amat, M; Cárdenas, A; Soca, L; Beleta, J; Ryder, H; Crespo, MI Synthesis and biological evaluation of 2-phenylpyran-4-ones: a new class of orally active cyclooxygenase-2 inhibitors. J Med Chem 47:3874-86 (2004) [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:
Human
Description:
Recombinant Cox-2 provided by Cayman (Cayman Chemical Co.,Ann Arbor, MI).
Residue:
604
Sequence:
MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL
  
Inhibitor
Name:
BDBM50150204
Synonyms:
3-(2,4-Difluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one | CHEMBL126810
Type:
Small organic molecule
Emp. Form.:
C19H14F2O4S
Mol. Mass.:
376.374
SMILES:
Cc1cc(=O)c(-c2ccc(F)cc2F)c(o1)-c1ccc(cc1)S(C)(=O)=O |(4.05,-1.57,;2.71,-.79,;2.71,.76,;1.37,1.53,;1.37,3.07,;.05,.76,;-1.3,1.53,;-2.62,.76,;-3.96,1.53,;-3.96,3.07,;-5.28,3.83,;-2.62,3.83,;-1.3,3.07,;-.2,4.16,;.05,-.79,;1.37,-1.56,;-1.3,-1.56,;-1.3,-3.1,;-2.62,-3.87,;-3.95,-3.1,;-3.95,-1.56,;-2.62,-.79,;-5.3,-3.89,;-6.61,-4.66,;-6.08,-2.55,;-4.51,-5.22,)|
Structure:
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