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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50042328   
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
Cyclooxygenase


(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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n/an/a 70n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 350n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 480n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50424103
PNG
(CHEMBL2315017)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C22H16F3NO4S/c23-22(24,25)15-9-11-16(12-10-15)31(28,29)30-14-13-26-19-7-3-1-5-17(19)21(27)18-6-2-4-8-20(18)26/h1-12H,13-14H2
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n/an/a 590n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50424106
PNG
(CHEMBL2315014)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C28H29NO3/c1-19(2)18-21-12-14-22(15-13-21)20(3)28(31)32-17-16-29-25-10-6-4-8-23(25)27(30)24-9-5-7-11-26(24)29/h4-15,19-20H,16-18H2,1-3H3
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n/an/a 670n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50424098
PNG
(CHEMBL2315326)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCNS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(C)cc1)C(F)(F)F
Show InChI InChI=1S/C31H30F3N5O4S2/c1-21-10-12-22(13-11-21)28-20-30(31(32,33)34)37-39(28)23-14-16-24(17-15-23)44(40,41)35-18-19-36-45(42,43)29-9-5-6-25-26(29)7-4-8-27(25)38(2)3/h4-17,20,35-36H,18-19H2,1-3H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50424102
PNG
(CHEMBL2315018)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)n1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C26H25NO2/c1-17(2)16-19-12-14-20(15-13-19)18(3)26(29)27-23-10-6-4-8-21(23)25(28)22-9-5-7-11-24(22)27/h4-15,17-18H,16H2,1-3H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50424097
PNG
(CHEMBL2315327)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(CCNS(=O)(=O)c3ccc(cc3)-n3nc(cc3-c3ccc(C)cc3)C(F)(F)F)C(=O)c3ccccc23)N(CC)CC)c1
Show InChI InChI=1S/C47H47F3N6O4S/c1-6-53(7-2)34-20-24-39-42(28-34)60-43-29-35(54(8-3)9-4)21-25-40(43)46(39)38-13-11-10-12-37(38)45(57)55(46)27-26-51-61(58,59)36-22-18-33(19-23-36)56-41(30-44(52-56)47(48,49)50)32-16-14-31(5)15-17-32/h10-25,28-30,51H,6-9,26-27H2,1-5H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50424105
PNG
(CHEMBL2315015)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C29H25NO4/c1-19(20-11-12-22-18-23(33-2)14-13-21(22)17-20)29(32)34-16-15-30-26-9-5-3-7-24(26)28(31)25-8-4-6-10-27(25)30/h3-14,17-19H,15-16H2,1-2H3/t19-/m0/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50424099
PNG
(CHEMBL2315325)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCNS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H28ClN3O6S2/c1-34(2)27-7-3-6-25-24(27)5-4-8-28(25)42(38,39)33-18-17-32-41(36,37)23-15-11-20(12-16-23)26-19-40-30(35)29(26)21-9-13-22(31)14-10-21/h3-16,32-33H,17-19H2,1-2H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(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 7.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50424100
PNG
(CHEMBL2311577)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCCNS(=O)(=O)c1cccc2c(cccc12)N(C)C
Show InChI InChI=1S/C27H34N2O4S/c1-19(2)18-21-12-14-22(15-13-21)20(3)27(30)33-17-16-28-34(31,32)26-11-7-8-23-24(26)9-6-10-25(23)29(4)5/h6-15,19-20,28H,16-18H2,1-5H3
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n/an/a 9.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50424101
PNG
(CHEMBL2315019)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)n1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C27H21NO3/c1-17(18-11-12-20-16-21(31-2)14-13-19(20)15-18)27(30)28-24-9-5-3-7-22(24)26(29)23-8-4-6-10-25(23)28/h3-17H,1-2H3/t17-/m0/s1
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424101
PNG
(CHEMBL2315019)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)n1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C27H21NO3/c1-17(18-11-12-20-16-21(31-2)14-13-19(20)15-18)27(30)28-24-9-5-3-7-22(24)26(29)23-8-4-6-10-25(23)28/h3-17H,1-2H3/t17-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50424104
PNG
(CHEMBL2315016)
Show SMILES CC(=O)Oc1ccccc1C(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C24H19NO5/c1-16(26)30-22-13-7-4-10-19(22)24(28)29-15-14-25-20-11-5-2-8-17(20)23(27)18-9-3-6-12-21(18)25/h2-13H,14-15H2,1H3
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n/an/a 2.12E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424105
PNG
(CHEMBL2315015)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C29H25NO4/c1-19(20-11-12-22-18-23(33-2)14-13-21(22)17-20)29(32)34-16-15-30-26-9-5-3-7-24(26)28(31)25-8-4-6-10-27(25)30/h3-14,17-19H,15-16H2,1-2H3/t19-/m0/s1
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n/an/a 3.03E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424104
PNG
(CHEMBL2315016)
Show SMILES CC(=O)Oc1ccccc1C(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C24H19NO5/c1-16(26)30-22-13-7-4-10-19(22)24(28)29-15-14-25-20-11-5-2-8-17(20)23(27)18-9-3-6-12-21(18)25/h2-13H,14-15H2,1H3
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n/an/a 3.94E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424102
PNG
(CHEMBL2315018)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)n1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C26H25NO2/c1-17(2)16-19-12-14-20(15-13-19)18(3)26(29)27-23-10-6-4-8-21(23)25(28)22-9-5-7-11-24(22)27/h4-15,17-18H,16H2,1-3H3
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n/an/a 5.15E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424106
PNG
(CHEMBL2315014)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C28H29NO3/c1-19(2)18-21-12-14-22(15-13-21)20(3)28(31)32-17-16-29-25-10-6-4-8-23(25)27(30)24-9-5-7-11-26(24)29/h4-15,19-20H,16-18H2,1-3H3
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n/an/a 7.41E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424103
PNG
(CHEMBL2315017)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)OCCn1c2ccccc2c(=O)c2ccccc12
Show InChI InChI=1S/C22H16F3NO4S/c23-22(24,25)15-9-11-16(12-10-15)31(28,29)30-14-13-26-19-7-3-1-5-17(19)21(27)18-6-2-4-8-20(18)26/h1-12H,13-14H2
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n/an/a 8.81E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424100
PNG
(CHEMBL2311577)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCCNS(=O)(=O)c1cccc2c(cccc12)N(C)C
Show InChI InChI=1S/C27H34N2O4S/c1-19(2)18-21-12-14-22(15-13-21)20(3)27(30)33-17-16-28-34(31,32)26-11-7-8-23-24(26)9-6-10-25(23)29(4)5/h6-15,19-20,28H,16-18H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424097
PNG
(CHEMBL2315327)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(CCNS(=O)(=O)c3ccc(cc3)-n3nc(cc3-c3ccc(C)cc3)C(F)(F)F)C(=O)c3ccccc23)N(CC)CC)c1
Show InChI InChI=1S/C47H47F3N6O4S/c1-6-53(7-2)34-20-24-39-42(28-34)60-43-29-35(54(8-3)9-4)21-25-40(43)46(39)38-13-11-10-12-37(38)45(57)55(46)27-26-51-61(58,59)36-22-18-33(19-23-36)56-41(30-44(52-56)47(48,49)50)32-16-14-31(5)15-17-32/h10-25,28-30,51H,6-9,26-27H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424098
PNG
(CHEMBL2315326)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCNS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(C)cc1)C(F)(F)F
Show InChI InChI=1S/C31H30F3N5O4S2/c1-21-10-12-22(13-11-21)28-20-30(31(32,33)34)37-39(28)23-14-16-24(17-15-23)44(40,41)35-18-19-36-45(42,43)29-9-5-6-25-26(29)7-4-8-27(25)38(2)3/h4-17,20,35-36H,18-19H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50424099
PNG
(CHEMBL2315325)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCNS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H28ClN3O6S2/c1-34(2)27-7-3-6-25-24(27)5-4-8-28(25)42(38,39)33-18-17-32-41(36,37)23-15-11-20(12-16-23)26-19-40-30(35)29(26)21-9-13-22(31)14-10-21/h3-16,32-33H,17-19H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 23: 163-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.131
BindingDB Entry DOI: 10.7270/Q26T0NZ5
More data for this
Ligand-Target Pair