Reaction Details Report a problem with these data
Target
Prostaglandin G/H synthase 2
Ligand
BDBM50422576
Substrate
n/a
Meas. Tech.
ChEMBL_307272 (CHEMBL831657)
IC50
363078±n/a nM
Citation
 Prasanna, S; Manivannan, E; Chaturvedi, SC Quantitative structure-activity relationship analysis of a series of 2,3-diaryl benzopyran analogues as novel selective cyclooxygenase-2 inhibitors. Bioorg Med Chem Lett 14:4005-11 (2004) [PubMed]  Article 
Target
Name:
Prostaglandin G/H synthase 2
Synonyms:
Cox-2 | Cox2 | Cyclooxygenase-2 | Cyclooxygenase-2 (COX-2) | Glucocorticoid-regulated inflammatory cyclooxygenase | Gripghs | Macrophage activation-associated marker protein P71/73 | PES-2 | PGH synthase 2 | PGH2_MOUSE | PGHS-2 | PHS II | Pghs-b | Prostaglandin G/H synthase (cyclooxygenase) | Prostaglandin H2 synthase 2 | Prostaglandin-endoperoxide synthase 2 | Ptgs2 | TIS10 protein | Tis10
Type:
Protein
Mol. Mass.:
69020.39
Organism:
Mus musculus (Mouse)
Description:
Q05769
Residue:
604
Sequence:
MLFRAVLLCAALGLSQAANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQDPQPTKTATINASASHSRLDDINPTVLIKRRSTEL
  
Inhibitor
Name:
BDBM50422576
Synonyms:
CHEMBL134756
Type:
Small organic molecule
Emp. Form.:
C22H14Cl2O4S
Mol. Mass.:
445.315
SMILES:
CS(=O)(=O)c1ccc(cc1)-c1oc2ccccc2c(=O)c1-c1ccc(Cl)cc1Cl |(12.27,-6.56,;10.92,-5.79,;11.7,-4.43,;10.13,-7.14,;9.57,-5,;9.57,-3.46,;8.22,-2.69,;6.89,-3.46,;6.89,-5,;8.22,-5.77,;5.56,-2.69,;4.21,-3.46,;2.89,-2.69,;1.56,-3.46,;.22,-2.69,;.22,-1.15,;1.56,-.38,;2.89,-1.15,;4.21,-.38,;4.21,1.16,;5.56,-1.15,;6.89,-.38,;8.22,-1.15,;9.55,-.38,;9.55,1.16,;10.9,1.93,;8.21,1.93,;6.89,1.16,;5.54,1.91,)|
Structure:
Search PDB for entries with ligand similarity: