Reaction Details Report a problem with these data
Target
Prostaglandin G/H synthase 2
Ligand
BDBM50331887
Substrate
n/a
Meas. Tech.
ChEMBL_687106 (CHEMBL1291683)
IC50
9.8±n/a nM
Citation
 Wang, JL; Carter, J; Kiefer, JR; Kurumbail, RG; Pawlitz, JL; Brown, D; Hartmann, SJ; Graneto, MJ; Seibert, K; Talley, JJ The novel benzopyran class of selective cyclooxygenase-2 inhibitors-part I: the first clinical candidate. Bioorg Med Chem Lett 20:7155-8 (2010) [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:
BDBM50331887
Synonyms:
(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid | (S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid | CHEMBL1230348
Type:
Small organic molecule
Emp. Form.:
C11H5Cl2F3O3
Mol. Mass.:
313.057
SMILES:
OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F |r,t:3|
Structure:
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