Reaction Details  Report a problem with these data
Target
Prostaglandin G/H synthase 2
Ligand
BDBM50514406
Substrate
n/a
Meas. Tech.
ChEMBL_1856593 (CHEMBL4357322)
IC50
60±n/a nM
Citation
 Bosc, D; Camberlein, V; Gealageas, R; Castillo-Aguilera, O; Deprez, B; Deprez-Poulain, R Kinetic Target-Guided Synthesis: Reaching the Age of Maturity. J Med Chem 63:3817-3833 (2020) [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:
BDBM50514406
Synonyms:
CHEMBL4444391
Type:
Small organic molecule
Emp. Form.:
C19H16FN5O2S
Mol. Mass.:
397.426
SMILES:
Cc1cc(-n2cc(nn2)-c2ccc(F)cc2)n(n1)-c1ccc(cc1)S(C)(=O)=O
Structure:
Search PDB for entries with ligand similarity: