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PubMed code 20056549

Compile data set for download or QSAR
Found 12 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


(Mus musculus (Mouse))
BDBM22966
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCc3ccccc3)c2c1
Show InChI InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)
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PubMed
n/an/a 210n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50310340
PNG
(3-(4-bromophenyl)-5-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=NS2(=O)=O)c1ccc(Br)cc1 |c:10|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-7-9(15(16)17)3-6-12(11)21(18,19)14-20/h1-7H
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n/an/a 470n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of LOX5 in human PMBL by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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PubMed
n/an/a 810n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50310339
PNG
(3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1 |c:13|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-6-3-9(15(16)17)7-12(11)21(18,19)14-20/h1-7H
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PubMed
n/an/a 1.22E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of LOX5 in human PMBL by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Mus musculus)
BDBM50310340
PNG
(3-(4-bromophenyl)-5-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=NS2(=O)=O)c1ccc(Br)cc1 |c:10|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-7-9(15(16)17)3-6-12(11)21(18,19)14-20/h1-7H
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PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50310339
PNG
(3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1 |c:13|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-6-3-9(15(16)17)7-12(11)21(18,19)14-20/h1-7H
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PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in insect Sf9 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Mus musculus)
BDBM50310339
PNG
(3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1 |c:13|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-6-3-9(15(16)17)7-12(11)21(18,19)14-20/h1-7H
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n/an/a 2.10E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50310339
PNG
(3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1 |c:13|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-6-3-9(15(16)17)7-12(11)21(18,19)14-20/h1-7H
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PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50310339
PNG
(3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1 |c:13|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-6-3-9(15(16)17)7-12(11)21(18,19)14-20/h1-7H
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PubMed
n/an/a 6.70E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX1 in human platelets by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50310340
PNG
(3-(4-bromophenyl)-5-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=NS2(=O)=O)c1ccc(Br)cc1 |c:10|
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-7-9(15(16)17)3-6-12(11)21(18,19)14-20/h1-7H
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PubMed
n/an/a 1.81E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Mus musculus)
BDBM22966
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCc3ccccc3)c2c1
Show InChI InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)
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PubMed
n/an/a 5.67E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Mus musculus)
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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PubMed
n/an/a 6.37E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%