Compile Data Set for Download or QSAR
Found 6 Enz. Inhib. hit(s) with all data for entry = 50018023
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
Tehran University of Medical Sciences

Curated by ChEMBL
LigandPNGBDBM50189988(CHEMBL214101 | Rofecoxib analogue)
Show SMILES O=C1OCC(=C1c1ccccc1)c1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C17H12N4O2/c22-17-15(12-4-2-1-3-5-12)14(10-23-17)11-6-8-13(9-7-11)16-18-20-21-19-16/h1-9H,10H2,(H,18,19,20,21)
Affinity DataIC50: 1.80nMAssay Description:Inhibition of COX2More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
Tehran University of Medical Sciences

Curated by ChEMBL
LigandPNGBDBM50189989(4-(4-methylphenyl)-1-[4-(5-tetrazolyl)phenyl]-3-(t...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C18H13F3N6/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)24-27(15)14-8-6-13(7-9-14)17-22-25-26-23-17/h2-10H,1H3,(H,22,23,25,26)
Affinity DataIC50: 1.90nMAssay Description:Inhibition of COX2More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
Tehran University of Medical Sciences

Curated by ChEMBL
LigandPNGBDBM11639(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
Affinity DataIC50: 2.20nMAssay Description:Inhibition of COX2More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
Tehran University of Medical Sciences

Curated by ChEMBL
LigandPNGBDBM11639(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
Affinity DataIC50: 3.70nMAssay Description:Inhibition of COX1More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
Tehran University of Medical Sciences

Curated by ChEMBL
LigandPNGBDBM50189988(CHEMBL214101 | Rofecoxib analogue)
Show SMILES O=C1OCC(=C1c1ccccc1)c1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C17H12N4O2/c22-17-15(12-4-2-1-3-5-12)14(10-23-17)11-6-8-13(9-7-11)16-18-20-21-19-16/h1-9H,10H2,(H,18,19,20,21)
Affinity DataIC50: 3.80nMAssay Description:Inhibition of COX1More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 1(Ovis aries (Sheep))
Tehran University of Medical Sciences

Curated by ChEMBL
LigandPNGBDBM50189989(4-(4-methylphenyl)-1-[4-(5-tetrazolyl)phenyl]-3-(t...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C18H13F3N6/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)24-27(15)14-8-6-13(7-9-14)17-22-25-26-23-17/h2-10H,1H3,(H,22,23,25,26)
Affinity DataIC50: 4.10nMAssay Description:Inhibition of COX1More data for this Ligand-Target Pair