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PubMed code 22386983

Compile data set for download or QSAR
Found 25 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
Cyclooxygenase


(Homo sapiens (human))
BDBM50366159
PNG
(CHEMBL1957450)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C17H22N4O5S/c18-11(5-9-6-19-12-4-2-1-3-10(9)12)15(23)21-14(8-27)16(24)20-13(7-22)17(25)26/h1-4,6,11,13-14,19,22,27H,5,7-8,18H2,(H,20,24)(H,21,23)(H,25,26)/t11-,13-,14-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX2 by ELISA


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
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 40n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50366157
PNG
(CHEMBL1955883)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C13H15FN2O5S/c14-8-3-1-7(2-4-8)11(18)16-10(6-22)12(19)15-9(5-17)13(20)21/h1-4,9-10,17,22H,5-6H2,(H,15,19)(H,16,18)(H,20,21)/t9-,10-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50366159
PNG
(CHEMBL1957450)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C17H22N4O5S/c18-11(5-9-6-19-12-4-2-1-3-10(9)12)15(23)21-14(8-27)16(24)20-13(7-22)17(25)26/h1-4,6,11,13-14,19,22,27H,5,7-8,18H2,(H,20,24)(H,21,23)(H,25,26)/t11-,13-,14-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366167
PNG
(CHEMBL1957568)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C22H24FN3O6S/c23-15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)26-18(12-33)21(30)25-17(11-27)22(31)32/h1-9,16-18,27,33H,10-12H2,(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366158
PNG
(CHEMBL1957571)
Show SMILES OC(=O)C[C@H](NC(=O)[C@H](CS)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C14H15FN2O6S/c15-8-3-1-7(2-4-8)12(20)17-10(6-24)13(21)16-9(14(22)23)5-11(18)19/h1-4,9-10,24H,5-6H2,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t9-,10-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
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 1.50E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50366158
PNG
(CHEMBL1957571)
Show SMILES OC(=O)C[C@H](NC(=O)[C@H](CS)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C14H15FN2O6S/c15-8-3-1-7(2-4-8)12(20)17-10(6-24)13(21)16-9(14(22)23)5-11(18)19/h1-4,9-10,24H,5-6H2,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t9-,10-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366157
PNG
(CHEMBL1955883)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C13H15FN2O5S/c14-8-3-1-7(2-4-8)11(18)16-10(6-22)12(19)15-9(5-17)13(20)21/h1-4,9-10,17,22H,5-6H2,(H,15,19)(H,16,18)(H,20,21)/t9-,10-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366159
PNG
(CHEMBL1957450)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C17H22N4O5S/c18-11(5-9-6-19-12-4-2-1-3-10(9)12)15(23)21-14(8-27)16(24)20-13(7-22)17(25)26/h1-4,6,11,13-14,19,22,27H,5,7-8,18H2,(H,20,24)(H,21,23)(H,25,26)/t11-,13-,14-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50366167
PNG
(CHEMBL1957568)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C22H24FN3O6S/c23-15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)26-18(12-33)21(30)25-17(11-27)22(31)32/h1-9,16-18,27,33H,10-12H2,(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18-/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366168
PNG
(CHEMBL1957569)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C24H25FN4O6S/c25-15-7-5-13(6-8-15)21(31)27-18(9-14-10-26-17-4-2-1-3-16(14)17)22(32)29-20(12-36)23(33)28-19(11-30)24(34)35/h1-8,10,18-20,26,30,36H,9,11-12H2,(H,27,31)(H,28,33)(H,29,32)(H,34,35)/t18-,19-,20-/m0/s1
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n/an/a 8.50E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366172
PNG
(CHEMBL1957574)
Show SMILES OC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C20H19FN2O7/c21-13-5-3-12(4-6-13)18(27)22-15(9-11-1-7-14(24)8-2-11)19(28)23-16(20(29)30)10-17(25)26/h1-8,15-16,24H,9-10H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t15-,16-/m0/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50366168
PNG
(CHEMBL1957569)
Show SMILES OC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C24H25FN4O6S/c25-15-7-5-13(6-8-15)21(31)27-18(9-14-10-26-17-4-2-1-3-16(14)17)22(32)29-20(12-36)23(33)28-19(11-30)24(34)35/h1-8,10,18-20,26,30,36H,9,11-12H2,(H,27,31)(H,28,33)(H,29,32)(H,34,35)/t18-,19-,20-/m0/s1
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n/an/a 1.40E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366170
PNG
(CHEMBL1957572)
Show SMILES OC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C19H19FN2O6/c20-13-5-3-12(4-6-13)17(25)21-15(9-11-1-7-14(24)8-2-11)18(26)22-16(10-23)19(27)28/h1-8,15-16,23-24H,9-10H2,(H,21,25)(H,22,26)(H,27,28)/t15-,16-/m0/s1
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n/an/a 1.40E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366169
PNG
(CHEMBL1957567)
Show SMILES OC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C30H29FN4O7/c31-20-9-7-18(8-10-20)27(38)33-24(13-17-5-11-21(37)12-6-17)28(39)34-25(29(40)35-26(16-36)30(41)42)14-19-15-32-23-4-2-1-3-22(19)23/h1-12,15,24-26,32,36-37H,13-14,16H2,(H,33,38)(H,34,39)(H,35,40)(H,41,42)/t24-,25-,26-/m0/s1
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n/an/a 1.80E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366171
PNG
(CHEMBL1957573)
Show SMILES OC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C21H20FN3O5/c22-14-7-5-12(6-8-14)19(27)24-17(20(28)25-18(11-26)21(29)30)9-13-10-23-16-4-2-1-3-15(13)16/h1-8,10,17-18,23,26H,9,11H2,(H,24,27)(H,25,28)(H,29,30)/t17-,18-/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366162
PNG
(CHEMBL1957453)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H31FN4O7S/c1-41-13-12-21(26(37)32-22(28(39)40)10-11-24(34)35)31-27(38)23(33-25(36)16-6-8-18(29)9-7-16)14-17-15-30-20-5-3-2-4-19(17)20/h2-9,15,21-23,30H,10-14H2,1H3,(H,31,38)(H,32,37)(H,33,36)(H,34,35)(H,39,40)/t21-,22-,23-/m0/s1
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n/an/a 3.50E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366165
PNG
(CHEMBL1957456)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H28FN3O7S/c1-37-12-11-18(23(33)29-20(25(35)36)14-21(30)31)27-24(34)19(13-15-5-3-2-4-6-15)28-22(32)16-7-9-17(26)10-8-16/h2-10,18-20H,11-14H2,1H3,(H,27,34)(H,28,32)(H,29,33)(H,30,31)(H,35,36)/t18-,19-,20-/m0/s1
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n/an/a 4.50E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366161
PNG
(CHEMBL1957452)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C27H29FN4O7S/c1-40-11-10-20(25(36)32-22(27(38)39)13-23(33)34)30-26(37)21(31-24(35)15-6-8-17(28)9-7-15)12-16-14-29-19-5-3-2-4-18(16)19/h2-9,14,20-22,29H,10-13H2,1H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)(H,38,39)/t20-,21-,22-/m0/s1
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n/an/a 4.50E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366164
PNG
(CHEMBL1957455)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C26H30FN3O8S/c1-39-13-12-19(24(35)29-20(26(37)38)10-11-22(32)33)28-25(36)21(14-15-2-8-18(31)9-3-15)30-23(34)16-4-6-17(27)7-5-16/h2-9,19-21,31H,10-14H2,1H3,(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38)/t19-,20-,21-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366160
PNG
(CHEMBL1957451)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O7/c25-17(10-14-12-26-18-4-2-1-3-16(14)18)22(32)27-19(9-13-5-7-15(29)8-6-13)23(33)28-20(24(34)35)11-21(30)31/h1-8,12,17,19-20,26,29H,9-11,25H2,(H,27,32)(H,28,33)(H,30,31)(H,34,35)/t17-,19-,20-/m0/s1
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n/an/a 7.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366163
PNG
(CHEMBL1957454)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H28FN3O8S/c1-38-11-10-18(23(34)29-20(25(36)37)13-21(31)32)27-24(35)19(12-14-2-8-17(30)9-3-14)28-22(33)15-4-6-16(26)7-5-15/h2-9,18-20,30H,10-13H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t18-,19-,20-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366166
PNG
(CHEMBL1957457)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C26H30FN3O7S/c1-38-14-13-19(24(34)29-20(26(36)37)11-12-22(31)32)28-25(35)21(15-16-5-3-2-4-6-16)30-23(33)17-7-9-18(27)10-8-17/h2-10,19-21H,11-15H2,1H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)/t19-,20-,21-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50366159
PNG
(CHEMBL1957450)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C17H22N4O5S/c18-11(5-9-6-19-12-4-2-1-3-10(9)12)15(23)21-14(8-27)16(24)20-13(7-22)17(25)26/h1-4,6,11,13-14,19,22,27H,5,7-8,18H2,(H,20,24)(H,21,23)(H,25,26)/t11-,13-,14-/m0/s1
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n/an/an/a 0.190n/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Binding affinity to COX2 by surface plasmon resonance spectroscopy


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%