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Target
Prostaglandin G/H synthase 1
Ligand
BDBM50153043
Substrate
n/a
Meas. Tech.
ChEMBL_306196 (CHEMBL830990)
IC50
>100000±n/a nM
Citation
 Di Nunno, L; Vitale, P; Scilimati, A; Tacconelli, S; Patrignani, P Novel synthesis of 3,4-diarylisoxazole analogues of valdecoxib: reversal cyclooxygenase-2 selectivity by sulfonamide group removal. J Med Chem 47:4881-90 (2004) [PubMed]  Article
Target
Name:
Prostaglandin G/H synthase 1
Synonyms:
COX-1 | COX1 | Cyclooxygenase | Cyclooxygenase-1 | Cyclooxygenase-1 (COX-1) | PGH1_HUMAN | PTGS1 | Prostaglandin G/H synthase (cyclooxygenase)
Type:
Enzyme
Mol. Mass.:
68692.62
Organism:
Homo sapiens (Human)
Description:
P23219
Residue:
599
Sequence:
MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRSNLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEALVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQELVGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICSPEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL
  
Inhibitor
Name:
BDBM50153043
Synonyms:
2,4,6-Trimethyl-3-(5-methyl-4-phenyl-isoxazol-3-yl)-benzenesulfonamide | CHEMBL185638
Type:
Small organic molecule
Emp. Form.:
C19H20N2O3S
Mol. Mass.:
356.439
SMILES:
Cc1onc(c1-c1ccccc1)-c1c(C)cc(C)c(c1C)S(N)(=O)=O |(2.87,-4.2,;1.43,-3.61,;.12,-4.43,;-1.04,-3.45,;-.48,-2.01,;1.05,-2.12,;2.08,-.98,;3.57,-1.31,;4.61,-.17,;4.13,1.27,;2.64,1.6,;1.61,.48,;-1.34,-.75,;-2.9,-.89,;-3.57,-2.29,;-3.76,.39,;-3.09,1.76,;-3.97,3.04,;-1.55,1.9,;-.67,.62,;.87,.74,;-.88,3.3,;-.2,4.72,;.52,2.62,;-2.27,3.97,)|
Structure:
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