Reaction Details Report a problem with these data
Target
Prostaglandin G/H synthase 1
Ligand
BDBM50545267
Substrate
n/a
Meas. Tech.
ChEMBL_1994634 (CHEMBL4628529)
IC50
9840±n/a nM
Citation
 Maghraby, MT; Abou-Ghadir, OMF; Abdel-Moty, SG; Ali, AY; Salem, OIA Novel class of benzimidazole-thiazole hybrids: The privileged scaffolds of potent anti-inflammatory activity with dual inhibition of cyclooxygenase and 15-lipoxygenase enzymes. Bioorg Med Chem 28:0 (2020) [PubMed]  Article 
Target
Name:
Prostaglandin G/H synthase 1
Synonyms:
COX1 | Cyclooxygenase-1 | Cyclooxygenase-1 (COX-1) | PGH1_SHEEP | PTGS1 | Prostaglandin G/H synthase (cyclooxygenase)
Type:
Protein
Mol. Mass.:
68868.60
Organism:
Ovis aries (Sheep)
Description:
n/a
Residue:
600
Sequence:
MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL
  
Inhibitor
Name:
BDBM50545267
Synonyms:
CHEMBL4637009
Type:
Small organic molecule
Emp. Form.:
C19H17BrN4OS2
Mol. Mass.:
461.398
SMILES:
Br.CSc1nc2ccccc2n1-c1csc(=N)n1CC(=O)c1ccccc1 |(79.36,-13.11,;77.32,-6.77,;76.54,-5.44,;75,-5.45,;74.08,-4.2,;72.61,-4.69,;71.27,-3.93,;69.94,-4.7,;69.94,-6.24,;71.27,-7.01,;72.62,-6.24,;74.09,-6.71,;74.58,-8.17,;73.68,-9.42,;74.6,-10.66,;76.06,-10.18,;77.31,-11.08,;76.05,-8.64,;77.29,-7.72,;78.7,-8.34,;78.87,-9.87,;79.94,-7.43,;81.35,-8.05,;82.59,-7.14,;82.42,-5.61,;81,-4.99,;79.76,-5.91,)|
Structure:
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