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PubMed code 26081289

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM11639
PNG
(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)
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Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazi...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106762
PNG
(CHEMBL3601277)
Show SMILES Cc1ccc(cc1)-c1c(Cl)c(CCl)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H15Cl2N3O2S/c1-11-2-4-12(5-3-11)17-16(19)15(10-18)21-22(17)13-6-8-14(9-7-13)25(20,23)24/h2-9H,10H2,1H3,(H2,20,23,24)
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n/an/a 220n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazi...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106760
PNG
(CHEMBL3601279)
Show SMILES Cc1ccc(cc1)-c1c(Cl)c(CO[N+]([O-])=O)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H15ClN4O5S/c1-11-2-4-12(5-3-11)17-16(18)15(10-27-22(23)24)20-21(17)13-6-8-14(9-7-13)28(19,25)26/h2-9H,10H2,1H3,(H2,19,25,26)
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n/an/a 280n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazi...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106763
PNG
(CHEMBL3601276)
Show SMILES Cc1ccc(cc1)-c1cc(CO[N+]([O-])=O)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H16N4O5S/c1-12-2-4-13(5-3-12)17-10-14(11-26-21(22)23)19-20(17)15-6-8-16(9-7-15)27(18,24)25/h2-10H,11H2,1H3,(H2,18,24,25)
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n/an/a 890n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazi...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106761
PNG
(CHEMBL3601278)
Show SMILES Cc1ccc(cc1)-c1cc(CCl)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H16ClN3O2S/c1-12-2-4-13(5-3-12)17-10-14(11-18)20-21(17)15-6-8-16(9-7-15)24(19,22)23/h2-10H,11H2,1H3,(H2,19,22,23)
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n/an/a 970n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazi...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50428519
PNG
(CHEMBL2336619)
Show SMILES Cc1ccc(cc1)-c1cc(CO)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H17N3O3S/c1-12-2-4-13(5-3-12)17-10-14(11-21)19-20(17)15-6-8-16(9-7-15)24(18,22)23/h2-10,21H,11H2,1H3,(H2,18,22,23)
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n/an/a 1.27E+3n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazi...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106759
PNG
(CHEMBL3601280)
Show SMILES CC(=O)Oc1ccccc1C(=O)OCCCCO[N+]([O-])=O
Show InChI InChI=1S/C13H15NO7/c1-10(15)21-12-7-3-2-6-11(12)13(16)19-8-4-5-9-20-14(17)18/h2-3,6-7H,4-5,8-9H2,1H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazi...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50106760
PNG
(CHEMBL3601279)
Show SMILES Cc1ccc(cc1)-c1c(Cl)c(CO[N+]([O-])=O)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H15ClN4O5S/c1-11-2-4-12(5-3-11)17-16(18)15(10-27-22(23)24)20-21(17)13-6-8-14(9-7-13)28(19,25)26/h2-9H,10H2,1H3,(H2,19,25,26)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resoru...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50106759
PNG
(CHEMBL3601280)
Show SMILES CC(=O)Oc1ccccc1C(=O)OCCCCO[N+]([O-])=O
Show InChI InChI=1S/C13H15NO7/c1-10(15)21-12-7-3-2-6-11(12)13(16)19-8-4-5-9-20-14(17)18/h2-3,6-7H,4-5,8-9H2,1H3
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n/an/a 6.50E+4n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resoru...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50106762
PNG
(CHEMBL3601277)
Show SMILES Cc1ccc(cc1)-c1c(Cl)c(CCl)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H15Cl2N3O2S/c1-11-2-4-12(5-3-11)17-16(19)15(10-18)21-22(17)13-6-8-14(9-7-13)25(20,23)24/h2-9H,10H2,1H3,(H2,20,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resoru...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM11639
PNG
(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)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resoru...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50428519
PNG
(CHEMBL2336619)
Show SMILES Cc1ccc(cc1)-c1cc(CO)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H17N3O3S/c1-12-2-4-13(5-3-12)17-10-14(11-21)19-20(17)15-6-8-16(9-7-15)24(18,22)23/h2-10,21H,11H2,1H3,(H2,18,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resoru...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50106761
PNG
(CHEMBL3601278)
Show SMILES Cc1ccc(cc1)-c1cc(CCl)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H16ClN3O2S/c1-12-2-4-13(5-3-12)17-10-14(11-18)20-21(17)15-6-8-16(9-7-15)24(19,22)23/h2-10H,11H2,1H3,(H2,19,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resoru...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50106763
PNG
(CHEMBL3601276)
Show SMILES Cc1ccc(cc1)-c1cc(CO[N+]([O-])=O)nn1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H16N4O5S/c1-12-2-4-13(5-3-12)17-10-14(11-26-21(22)23)19-20(17)15-6-8-16(9-7-15)27(18,24)25/h2-10H,11H2,1H3,(H2,18,24,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technische Universitat Dresden

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resoru...


Bioorg Med Chem Lett 25: 3295-300 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.059
BindingDB Entry DOI: 10.7270/Q23N2555
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%