Reaction Details Report a problem with these data
Target
Prostaglandin G/H synthase 2
Ligand
BDBM50131638
Substrate
n/a
Meas. Tech.
ChEMBL_159893 (CHEMBL766721)
IC50
15±n/a nM
Citation
 Almansa, C; Alfón, J; de Arriba, AF; Cavalcanti, FL; Escamilla, I; Gómez, LA; Miralles, A; Soliva, R; Bartrolí, J; Carceller, E; Merlos, M; García-Rafanell, J Synthesis and structure-activity relationship of a new series of COX-2 selective inhibitors: 1,5-diarylimidazoles. J Med Chem 46:3463-75 (2003) [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:
BDBM50131638
Synonyms:
4-Chloro-5-(2-fluoro-4-methoxy-phenyl)-1-(4-methanesulfonyl-phenyl)-1H-imidazole | CHEMBL117528
Type:
Small organic molecule
Emp. Form.:
C17H14ClFN2O3S
Mol. Mass.:
380.821
SMILES:
COc1ccc(-c2c(Cl)ncn2-c2ccc(cc2)S(C)(=O)=O)c(F)c1 |(4.93,1.36,;6.27,.58,;6.27,-.97,;4.94,-1.74,;4.94,-3.28,;6.27,-4.05,;6.27,-5.61,;4.98,-6.46,;3.65,-5.69,;5.4,-7.93,;6.92,-8,;7.46,-6.57,;8.96,-6.22,;9.42,-4.75,;10.92,-4.4,;11.96,-5.52,;11.5,-7.01,;10.01,-7.34,;13.47,-5.19,;14.98,-4.84,;13.82,-6.69,;13.13,-3.68,;7.6,-3.28,;8.93,-4.07,;7.6,-1.74,)|
Structure:
Search PDB for entries with ligand similarity: