Target
Prostaglandin G/H synthase 2
Ligand
BDBM315193
Substrate
n/a
Meas. Tech.
Human PTGES Biochemical Enzyme Inhibition Assay
IC50
12.7±n/a nM
Citation
 Bräuer, NNagel, JIrlbacher, HRotgeri, ASchwede, WDahllöf, HKoppitz, MPeters, MGodinho-Coelho, A Substituted pyridyl-cycloalkyl-carboxylic acids, compositions containing them and medical uses thereof US Patent  US10172814 Publication Date 1/8/2019 
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:
BDBM315193
Synonyms:
(3R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)phenyl]-2-cyclobutylacetyl}amino)-2-methylphenyl]butanoic acid | US10172814, Example 135 | US10172814, Example 136 | US10172814, Example 137 | US10172814, Example 138 | US10172814, Example 139
Type:
Small organic molecule
Emp. Form.:
C28H29ClN2O3
Mol. Mass.:
476.994
SMILES:
CC(CC(O)=O)c1cccc(NC(=O)C(C2CCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C
Structure:
Search PDB for entries with ligand similarity: