Reaction Details 
Report a problem with these data
Report a problem with these dataTarget
Prostaglandin G/H synthase 2
Ligand
BDBM50451447
Substrate
n/a
Meas. Tech.
ChEMBL_1745414 (CHEMBL4179924)
IC50
3650±n/a nM
Citation
Storer, RI; Pike, A; Swain, NA; Alexandrou, AJ; Bechle, BM; Blakemore, DC; Brown, AD; Castle, NA; Corbett, MS; Flanagan, NJ; Fengas, D; Johnson, MS; Jones, LH; Marron, BE; Payne, CE; Printzenhoff, D; Rawson, DJ; Rose, CR; Ryckmans, T; Sun, J; Theile, JW; Torella, R; Tseng, E; Warmus, JS Highly potent and selective Na Bioorg Med Chem Lett 27:4805-4811 (2017) [PubMed] ArticleMore Info.:
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:
BDBM50451447
Synonyms:
CHEMBL4217988
Type:
Small organic molecule
Emp. Form.:
C35H32F3N7O3S2
Mol. Mass.:
719.799
SMILES:
FC(F)(F)c1cccc(c1)-c1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)c(c1)-c1ccnc(CNCCC2CCNCC2)c1
Structure:
