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Compile Data Set for Download or QSAR

Found 70 hits with Last Name = 'king' and Initial = 'sb'   
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
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50095201
PNG
((S)-2-Amino-5-thioureido-pentanoic acid | 2-Amino-...)
Show SMILES N[C@@H](CCCNC(N)=S)C(O)=O
Show InChI InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
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60n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of nitric oxide synthase (n) using [14C]-L-citrulline as radioligand.; value ranges from 0.06-2 mi...


Bioorg Med Chem Lett 10: 2779-81 (2000)


BindingDB Entry DOI: 10.7270/Q2B27THQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50095201
PNG
((S)-2-Amino-5-thioureido-pentanoic acid | 2-Amino-...)
Show SMILES N[C@@H](CCCNC(N)=S)C(O)=O
Show InChI InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of nitric oxide synthase (i) using [14C]-L-citrulline as radioligand. value ranges from 3.6-9 micr...


Bioorg Med Chem Lett 10: 2779-81 (2000)


BindingDB Entry DOI: 10.7270/Q2B27THQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50077250
PNG
((2S)-2-amino-5-{[(1Z)-(hydroxyamino)(methylthio)me...)
Show SMILES CSC(NO)=NCCC[C@H](N)C(O)=O |w:5.5|
Show InChI InChI=1S/C7H15N3O3S/c1-14-7(10-13)9-4-2-3-5(8)6(11)12/h5,13H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS)


J Med Chem 42: 1842-8 (1999)


Article DOI: 10.1021/jm980232x
BindingDB Entry DOI: 10.7270/Q26D5S6Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50077251
PNG
((2S)-2-amino-5-{[(1Z)-hydrazino(methylthio)methyle...)
Show SMILES CSC(NCCC[C@H](N)C(O)=O)=NN |w:12.12|
Show InChI InChI=1S/C7H16N4O2S/c1-14-7(11-9)10-4-2-3-5(8)6(12)13/h5H,2-4,8-9H2,1H3,(H,10,11)(H,12,13)/t5-/m0/s1
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5.80E+4n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS)


J Med Chem 42: 1842-8 (1999)


Article DOI: 10.1021/jm980232x
BindingDB Entry DOI: 10.7270/Q26D5S6Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50077252
PNG
((2S)-2-amino-5-[(hydrazinocarbonothioyl)amino]pent...)
Show SMILES NNC(=S)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C6H14N4O2S/c7-4(5(11)12)2-1-3-9-6(13)10-8/h4H,1-3,7-8H2,(H,11,12)(H2,9,10,13)/t4-/m0/s1
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2.02E+5n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS)


J Med Chem 42: 1842-8 (1999)


Article DOI: 10.1021/jm980232x
BindingDB Entry DOI: 10.7270/Q26D5S6Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295043
PNG
((E)-12-Nitrooctadec-12-enoic Acid | CHEMBL549351)
Show SMILES CCCCC\C=C(/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 39n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 130n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Oryctolagus cuniculus)
BDBM50439262
PNG
(CHEMBL2419244)
Show SMILES CC(C)(C)C(=O)OC1(CCCCC1)N=O
Show InChI InChI=1S/C11H19NO3/c1-10(2,3)9(13)15-11(12-14)7-5-4-6-8-11/h4-8H2,1-3H3
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n/an/a 150n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry


J Med Chem 56: 6583-92 (2013)


Article DOI: 10.1021/jm400057r
BindingDB Entry DOI: 10.7270/Q2PV6MSG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
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 COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295044
PNG
((E)-13-Nitrooctadec-12-enoic Acid | CHEMBL540732)
Show SMILES CCCCC\C(=C/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-11-14-17(19(22)23)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 190n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Oryctolagus cuniculus)
BDBM50439263
PNG
(1-NITROSOCYCLOHEXYL ACETATE)
Show SMILES CC(=O)OC1(CCCCC1)N=O
Show InChI InChI=1S/C8H13NO3/c1-7(10)12-8(9-11)5-3-2-4-6-8/h2-6H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry


J Med Chem 56: 6583-92 (2013)


Article DOI: 10.1021/jm400057r
BindingDB Entry DOI: 10.7270/Q2PV6MSG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 250n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glyceraldehyde-3-phosphate dehydrogenase


(Oryctolagus cuniculus)
BDBM50439264
PNG
(ANGELI'S SALT | Angeli''s Salt)
Show SMILES [O-]N([O-])N=O
Show InChI InChI=1S/N2O3/c3-1-2(4)5/q-2
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n/an/a 400n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry


J Med Chem 56: 6583-92 (2013)


Article DOI: 10.1021/jm400057r
BindingDB Entry DOI: 10.7270/Q2PV6MSG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
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n/an/a 410n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339180
PNG
(2-{2-[1-(4-Chlorobenzoyl)-2-methyl-5-methoxyl-1H-i...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCCS(=O)(=O)NO)c2c1
Show InChI InChI=1S/C21H21ClN2O7S/c1-13-17(12-20(25)31-9-10-32(28,29)23-27)18-11-16(30-2)7-8-19(18)24(13)21(26)14-3-5-15(22)6-4-14/h3-8,11,23,27H,9-10,12H2,1-2H3
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n/an/a 420n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339184
PNG
(CHEMBL1689434 | N-Methoxyl 2-[2-(4-Isobutylphenyl)...)
Show SMILES CONS(=O)(=O)CCOC(=O)C(C)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C16H25NO5S/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)22-9-10-23(19,20)17-21-4/h5-8,12-13,17H,9-11H2,1-4H3
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n/an/a 630n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295046
PNG
((E)-10-Nitrohexadec-9-enoic Acid | CHEMBL564368)
Show SMILES CCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19)/b15-13+
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n/an/a 630n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Oryctolagus cuniculus)
BDBM50439261
PNG
(1-NITROSOCYCLOHEXYL TRIFLUOROACETATE)
Show SMILES FC(F)(F)C(=O)OC1(CCCCC1)N=O
Show InChI InChI=1S/C8H10F3NO3/c9-8(10,11)6(13)15-7(12-14)4-2-1-3-5-7/h1-5H2
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n/an/a 670n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry


J Med Chem 56: 6583-92 (2013)


Article DOI: 10.1021/jm400057r
BindingDB Entry DOI: 10.7270/Q2PV6MSG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295047
PNG
((E)-9-Nitrohexadec-9-enoicAcid | CHEMBL560513)
Show SMILES CCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-6-9-12-15(17(20)21)13-10-7-5-8-11-14-16(18)19/h12H,2-11,13-14H2,1H3,(H,18,19)/b15-12+
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n/an/a 830n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295048
PNG
((E)-9-nitrooctadec-9-enoic acid | CHEMBL550762 | N...)
Show SMILES CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 980n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295044
PNG
((E)-13-Nitrooctadec-12-enoic Acid | CHEMBL540732)
Show SMILES CCCCC\C(=C/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-11-14-17(19(22)23)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50339183
PNG
(2-[2-(4-Isobutylphenyl)propionoyloxy]ethanesulfony...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCCS(=O)(=O)NO
Show InChI InChI=1S/C15H23NO5S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(17)21-8-9-22(19,20)16-18/h4-7,11-12,16,18H,8-10H2,1-3H3
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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 ovine COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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 1.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295043
PNG
((E)-12-Nitrooctadec-12-enoic Acid | CHEMBL549351)
Show SMILES CCCCC\C=C(/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 1.60E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295049
PNG
((E)-10-nitrooctadec-9-enoic acid | CHEMBL561371)
Show SMILES CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 1.61E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295050
PNG
((E)-5-Nitrooctadec-5-enoic Acid | CHEMBL561776)
Show SMILES CCCCCCCCCCCC\C=C(/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19(22)23)15-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 1.68E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50295051
PNG
((E)-6-Nitrooctadec-5-enoic Acid | CHEMBL569372)
Show SMILES CCCCCCCCCCCC\C(=C/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(22)23)15-12-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 1.72E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339181
PNG
((S)-(+)-2-[2-(6-Methoxynaphthyl-2-yl)propionoyloxy...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCS(=O)(=O)NO |r|
Show InChI InChI=1S/C16H19NO6S/c1-11(16(18)23-7-8-24(20,21)17-19)12-3-4-14-10-15(22-2)6-5-13(14)9-12/h3-6,9-11,17,19H,7-8H2,1-2H3/t11-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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 4.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50339181
PNG
((S)-(+)-2-[2-(6-Methoxynaphthyl-2-yl)propionoyloxy...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCS(=O)(=O)NO |r|
Show InChI InChI=1S/C16H19NO6S/c1-11(16(18)23-7-8-24(20,21)17-19)12-3-4-14-10-15(22-2)6-5-13(14)9-12/h3-6,9-11,17,19H,7-8H2,1-2H3/t11-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50077250
PNG
((2S)-2-amino-5-{[(1Z)-(hydroxyamino)(methylthio)me...)
Show SMILES CSC(NO)=NCCC[C@H](N)C(O)=O |w:5.5|
Show InChI InChI=1S/C7H15N3O3S/c1-14-7(10-13)9-4-2-3-5(8)6(11)12/h5,13H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against mamalian Neuronal nitric oxide synthase (nNOS)


J Med Chem 42: 1842-8 (1999)


Article DOI: 10.1021/jm980232x
BindingDB Entry DOI: 10.7270/Q26D5S6Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 6.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
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n/an/a 9.60E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
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 COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50077250
PNG
((2S)-2-amino-5-{[(1Z)-(hydroxyamino)(methylthio)me...)
Show SMILES CSC(NO)=NCCC[C@H](N)C(O)=O |w:5.5|
Show InChI InChI=1S/C7H15N3O3S/c1-14-7(10-13)9-4-2-3-5(8)6(11)12/h5,13H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against mouse inducible nitric oxide synthase (iNOS)


J Med Chem 42: 1842-8 (1999)


Article DOI: 10.1021/jm980232x
BindingDB Entry DOI: 10.7270/Q26D5S6Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50339184
PNG
(CHEMBL1689434 | N-Methoxyl 2-[2-(4-Isobutylphenyl)...)
Show SMILES CONS(=O)(=O)CCOC(=O)C(C)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C16H25NO5S/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)22-9-10-23(19,20)17-21-4/h5-8,12-13,17H,9-11H2,1-4H3
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n/an/a 1.46E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295046
PNG
((E)-10-Nitrohexadec-9-enoic Acid | CHEMBL564368)
Show SMILES CCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19)/b15-13+
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295048
PNG
((E)-9-nitrooctadec-9-enoic acid | CHEMBL550762 | N...)
Show SMILES CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295049
PNG
((E)-10-nitrooctadec-9-enoic acid | CHEMBL561371)
Show SMILES CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295051
PNG
((E)-6-Nitrooctadec-5-enoic Acid | CHEMBL569372)
Show SMILES CCCCCCCCCCCC\C(=C/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(22)23)15-12-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295050
PNG
((E)-5-Nitrooctadec-5-enoic Acid | CHEMBL561776)
Show SMILES CCCCCCCCCCCC\C=C(/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19(22)23)15-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50295047
PNG
((E)-9-Nitrohexadec-9-enoicAcid | CHEMBL560513)
Show SMILES CCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-6-9-12-15(17(20)21)13-10-7-5-8-11-14-16(18)19/h12H,2-11,13-14H2,1H3,(H,18,19)/b15-12+
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339183
PNG
(2-[2-(4-Isobutylphenyl)propionoyloxy]ethanesulfony...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCCS(=O)(=O)NO
Show InChI InChI=1S/C15H23NO5S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(17)21-8-9-22(19,20)16-18/h4-7,11-12,16,18H,8-10H2,1-3H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50077250
PNG
((2S)-2-amino-5-{[(1Z)-(hydroxyamino)(methylthio)me...)
Show SMILES CSC(NO)=NCCC[C@H](N)C(O)=O |w:5.5|
Show InChI InChI=1S/C7H15N3O3S/c1-14-7(10-13)9-4-2-3-5(8)6(11)12/h5,13H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
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n/an/a 1.97E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against mamalian endothelial nitric oxide synthase (eNOS)


J Med Chem 42: 1842-8 (1999)


Article DOI: 10.1021/jm980232x
BindingDB Entry DOI: 10.7270/Q26D5S6Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM7882
PNG
(1H-imidazole | CHEMBL540 | Imidazole (Im) | US9138...)
Show SMILES c1c[nH]cn1
Show InChI InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Wake Forest University Winston-Salem

Curated by ChEMBL


Assay Description
Inhibition of purified mouse inducible nitric oxide synthase catalyzed [14C]-L-citrulline production at a compound concentration of 1 mM in presence ...


Bioorg Med Chem Lett 9: 2953-8 (1999)


BindingDB Entry DOI: 10.7270/Q27943W9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50339180
PNG
(2-{2-[1-(4-Chlorobenzoyl)-2-methyl-5-methoxyl-1H-i...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCCS(=O)(=O)NO)c2c1
Show InChI InChI=1S/C21H21ClN2O7S/c1-13-17(12-20(25)31-9-10-32(28,29)23-27)18-11-16(30-2)7-8-19(18)24(13)21(26)14-3-5-15(22)6-4-14/h3-8,11,23,27H,9-10,12H2,1-2H3
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n/an/a 7.77E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339186
PNG
(CHEMBL1689435 | Ethanesulfonylhydroxamic Acid)
Show SMILES CCS(=O)(=O)NO
Show InChI InChI=1S/C2H7NO3S/c1-2-7(5,6)3-4/h3-4H,2H2,1H3
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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 human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339182
PNG
(2-(Phenylacetyloxy)ethanesulfonylhydroxamic Acid |...)
Show SMILES ONS(=O)(=O)CCOC(=O)Cc1ccccc1
Show InChI InChI=1S/C10H13NO5S/c12-10(8-9-4-2-1-3-5-9)16-6-7-17(14,15)11-13/h1-5,11,13H,6-8H2
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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 human recombinant COX-2


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50339186
PNG
(CHEMBL1689435 | Ethanesulfonylhydroxamic Acid)
Show SMILES CCS(=O)(=O)NO
Show InChI InChI=1S/C2H7NO3S/c1-2-7(5,6)3-4/h3-4H,2H2,1H3
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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 COX-1


J Med Chem 54: 1356-64 (2011)


Article DOI: 10.1021/jm101403g
BindingDB Entry DOI: 10.7270/Q2RJ4KFB
More data for this
Ligand-Target Pair
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