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Compile Data Set for Download or QSAR

Found 73 hits Enz. Inhib. hit(s) with all data for entry = 50040478   
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 E synthase


(Homo sapiens (Human))		BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a 3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 expressed in Escherichia coli Rosetta-DE3 assessed as reduction in PGE2 production by enzyme immunoassay based cell-free system ...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 180n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50000541
PNG
((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)
Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1
Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
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n/an/a 500n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in stimulated leukocytes

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394775
PNG
(CHEMBL2163386)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)O[N-][CH+]c1ccc(Br)cc1
Show InChI InChI=1S/C14H8BrN3O6/c15-11-3-1-9(2-4-11)8-16-24-14(19)10-5-12(17(20)21)7-13(6-10)18(22)23/h1-8H
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n/an/a 620n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394774
PNG
(CHEMBL2163385)
Show SMILES [O-][N+](=O)c1ccc(CSc2cc3ccccc3[nH]2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H11N3O4S/c19-17(20)12-6-5-11(14(8-12)18(21)22)9-23-15-7-10-3-1-2-4-13(10)16-15/h1-8,16H,9H2
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n/an/a 800n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394773
PNG
(CHEMBL2163384)
Show SMILES CCOc1cc(CN=Nc2nc3ccccc3s2)cc(c1O)[N+]([O-])=O |w:8.8|
Show InChI InChI=1S/C16H14N4O4S/c1-2-24-13-8-10(7-12(15(13)21)20(22)23)9-17-19-16-18-11-5-3-4-6-14(11)25-16/h3-8,21H,2,9H2,1H3
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n/an/a 860n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394748
PNG
(CHEMBL2163347)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C17H10N2O6/c20-17(12-8-13(18(21)22)10-14(9-12)19(23)24)25-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H
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n/an/a 1.04E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50000541
PNG
((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)
Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1
Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394772
PNG
(CHEMBL2163383)
Show SMILES Cc1ccc(Sc2nc(nn2CC(=O)c2ccccc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H14N4O3S/c1-12-7-9-14(10-8-12)25-17-18-16(21(23)24)19-20(17)11-15(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394771
PNG
(CHEMBL2163382)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)c1ccc(cc1)C(=O)OCC(=O)c1ccccc1
Show InChI InChI=1S/C22H15NO6/c24-20(15-4-2-1-3-5-15)14-29-22(26)18-8-6-16(7-9-18)21(25)17-10-12-19(13-11-17)23(27)28/h1-13H,14H2
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n/an/a 1.49E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as reduction in PGE2 production incubated for 24 hrs at 37 degC by enzyme immunoass...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394747
PNG
(CHEMBL2163381)
Show SMILES Cc1cccc(c1)N=C1NS(=O)(=O)c2cc(ccc12)[N+]([O-])=O |w:7.7|
Show InChI InChI=1S/C14H11N3O4S/c1-9-3-2-4-10(7-9)15-14-12-6-5-11(17(18)19)8-13(12)22(20,21)16-14/h2-8H,1H3,(H,15,16)
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n/an/a 1.87E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50000541
PNG
((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)
Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1
Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50394748
PNG
(CHEMBL2163347)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C17H10N2O6/c20-17(12-8-13(18(21)22)10-14(9-12)19(23)24)25-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H
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n/an/a 3.60E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 expressed in Escherichia coli Rosetta-DE3 assessed as reduction in PGE2 production by enzyme immunoassay based cell-free system ...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in rat RBL1 cells assessed as reduction in LTB4 production

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as reduction in PGE2 production incubated for 24 hrs at 37 degC by enzyme immunoass...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394770
PNG
(CHEMBL2163379)
Show SMILES Cc1ccc2cccc(OC(=O)c3cccc(c3)[N+]([O-])=O)c2n1
Show InChI InChI=1S/C17H12N2O4/c1-11-8-9-12-4-3-7-15(16(12)18-11)23-17(20)13-5-2-6-14(10-13)19(21)22/h2-10H,1H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394769
PNG
(CHEMBL2163380)
Show SMILES [O-][N+](=O)c1ccc(NCN2C(=O)c3ccc(cc3C2=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H10N4O6/c20-14-12-6-5-11(19(24)25)7-13(12)15(21)17(14)8-16-9-1-3-10(4-2-9)18(22)23/h1-7,16H,8H2
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n/an/a 5.30E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394768
PNG
(CHEMBL2163378)
Show SMILES Cn1ncc(Cl)c1C(=O)N[N-][CH+]c1ccccc1OC(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H14ClN5O5/c1-24-17(15(20)11-22-24)18(26)23-21-10-13-4-2-3-5-16(13)30-19(27)12-6-8-14(9-7-12)25(28)29/h2-11H,1H3,(H-,21,22,23,26)
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n/an/a 5.40E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 expressed in Escherichia coli Rosetta-DE3 assessed as reduction in PGE2 production by enzyme immunoassay based cell-free system ...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50394747
PNG
(CHEMBL2163381)
Show SMILES Cc1cccc(c1)N=C1NS(=O)(=O)c2cc(ccc12)[N+]([O-])=O |w:7.7|
Show InChI InChI=1S/C14H11N3O4S/c1-9-3-2-4-10(7-9)15-14-12-6-5-11(17(18)19)8-13(12)22(20,21)16-14/h2-8H,1H3,(H,15,16)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 expressed in Escherichia coli Rosetta-DE3 assessed as reduction in PGE2 production by enzyme immunoassay based cell-free system ...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394767
PNG
(CHEMBL2163377)
Show SMILES [O-][N+](=O)c1ccc(Cl)c(c1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H8ClN3O4S/c14-10-6-5-9(17(18)19)7-13(10)22(20,21)16-8-15-11-3-1-2-4-12(11)16/h1-8H
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n/an/a 6.90E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50394748
PNG
(CHEMBL2163347)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C17H10N2O6/c20-17(12-8-13(18(21)22)10-14(9-12)19(23)24)25-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H
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n/an/a 7.60E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as reduction in PGE2 production incubated for 24 hrs at 37 degC by enzyme immunoass...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394767
PNG
(CHEMBL2163377)
Show SMILES [O-][N+](=O)c1ccc(Cl)c(c1)S(=O)(=O)n1cnc2ccccc12
Show InChI InChI=1S/C13H8ClN3O4S/c14-10-6-5-9(17(18)19)7-13(10)22(20,21)16-8-15-11-3-1-2-4-12(11)16/h1-8H
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n/an/a 8.10E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394748
PNG
(CHEMBL2163347)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C17H10N2O6/c20-17(12-8-13(18(21)22)10-14(9-12)19(23)24)25-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H
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n/an/a 8.60E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394747
PNG
(CHEMBL2163381)
Show SMILES Cc1cccc(c1)N=C1NS(=O)(=O)c2cc(ccc12)[N+]([O-])=O |w:7.7|
Show InChI InChI=1S/C14H11N3O4S/c1-9-3-2-4-10(7-9)15-14-12-6-5-11(17(18)19)8-13(12)22(20,21)16-14/h2-8H,1H3,(H,15,16)
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n/an/a 9.70E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394766
PNG
(CHEMBL2163376)
Show SMILES Cc1cccc(c1)C1=N\C(=C/c2ccc(o2)-c2cccc(Cl)c2)C(=O)O1 |t:8|
Show InChI InChI=1S/C21H14ClNO3/c1-13-4-2-6-15(10-13)20-23-18(21(24)26-20)12-17-8-9-19(25-17)14-5-3-7-16(22)11-14/h2-12H,1H3/b18-12-
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n/an/a 1.42E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394765
PNG
(CHEMBL2163375)
Show SMILES OC(=O)c1cc(ccc1Cl)-n1nnnc1SCC(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C16H11ClFN5O3S/c17-13-6-5-11(7-12(13)15(25)26)23-16(20-21-22-23)27-8-14(24)19-10-3-1-9(18)2-4-10/h1-7H,8H2,(H,19,24)(H,25,26)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50394747
PNG
(CHEMBL2163381)
Show SMILES Cc1cccc(c1)N=C1NS(=O)(=O)c2cc(ccc12)[N+]([O-])=O |w:7.7|
Show InChI InChI=1S/C14H11N3O4S/c1-9-3-2-4-10(7-9)15-14-12-6-5-11(17(18)19)8-13(12)22(20,21)16-14/h2-8H,1H3,(H,15,16)
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n/an/a 1.56E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as reduction in PGE2 production incubated for 24 hrs at 37 degC by enzyme immunoass...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394764
PNG
(CHEMBL2163374)
Show SMILES COc1ccc(cc1)-c1nnc2sc(\C=C\c3ccccc3OC)nn12
Show InChI InChI=1S/C19H16N4O2S/c1-24-15-10-7-14(8-11-15)18-20-21-19-23(18)22-17(26-19)12-9-13-5-3-4-6-16(13)25-2/h3-12H,1-2H3/b12-9+
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n/an/a 1.70E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394763
PNG
(CHEMBL2163373)
Show SMILES COc1ccc(\C=C2/N=C(OC2=O)c2ccc(Cl)c(c2)[N+]([O-])=O)c(OC)c1OC |c:8|
Show InChI InChI=1S/C19H15ClN2O7/c1-26-15-7-5-10(16(27-2)17(15)28-3)8-13-19(23)29-18(21-13)11-4-6-12(20)14(9-11)22(24)25/h4-9H,1-3H3/b13-8-
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n/an/a 2.00E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394774
PNG
(CHEMBL2163385)
Show SMILES [O-][N+](=O)c1ccc(CSc2cc3ccccc3[nH]2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H11N3O4S/c19-17(20)12-6-5-11(14(8-12)18(21)22)9-23-15-7-10-3-1-2-4-13(10)16-15/h1-8,16H,9H2
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n/an/a 2.39E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394762
PNG
(CHEMBL2165874)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1
Show InChI InChI=1S/C25H26N2O4S/c1-2-31-23-12-14-24(15-13-23)32(29,30)27(22-10-4-3-5-11-22)19-25(28)26-17-16-20-8-6-7-9-21(20)18-26/h3-15H,2,16-19H2,1H3
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n/an/a 2.90E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394761
PNG
(CHEMBL2165873)
Show SMILES Oc1c(I)cc(\C=c2/sc3nc4ccccc4n3c2=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C16H8IN3O4S/c17-9-5-8(6-12(14(9)21)20(23)24)7-13-15(22)19-11-4-2-1-3-10(11)18-16(19)25-13/h1-7,21H/b13-7-
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n/an/a 3.38E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394775
PNG
(CHEMBL2163386)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)O[N-][CH+]c1ccc(Br)cc1
Show InChI InChI=1S/C14H8BrN3O6/c15-11-3-1-9(2-4-11)8-16-24-14(19)10-5-12(17(20)21)7-13(6-10)18(22)23/h1-8H
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n/an/a 3.60E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394760
PNG
(CHEMBL2165872)
Show SMILES Clc1ccc(cc1Cl)-c1nn2c(Cc3ccccc3)nnc2s1
Show InChI InChI=1S/C16H10Cl2N4S/c17-12-7-6-11(9-13(12)18)15-21-22-14(19-20-16(22)23-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2
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n/an/a 3.75E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394769
PNG
(CHEMBL2163380)
Show SMILES [O-][N+](=O)c1ccc(NCN2C(=O)c3ccc(cc3C2=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H10N4O6/c20-14-12-6-5-11(19(24)25)7-13(12)15(21)17(14)8-16-9-1-3-10(4-2-9)18(22)23/h1-7,16H,8H2
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n/an/a 3.80E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394773
PNG
(CHEMBL2163384)
Show SMILES CCOc1cc(CN=Nc2nc3ccccc3s2)cc(c1O)[N+]([O-])=O |w:8.8|
Show InChI InChI=1S/C16H14N4O4S/c1-2-24-13-8-10(7-12(15(13)21)20(22)23)9-17-19-16-18-11-5-3-4-6-14(11)25-16/h3-8,21H,2,9H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394759
PNG
(CHEMBL2165871)
Show SMILES Cc1cc(Cl)ccc1NC(=O)Cn1nnc2sc3CCCCc3c2c1=O
Show InChI InChI=1S/C18H17ClN4O2S/c1-10-8-11(19)6-7-13(10)20-15(24)9-23-18(25)16-12-4-2-3-5-14(12)26-17(16)21-22-23/h6-8H,2-5,9H2,1H3,(H,20,24)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394758
PNG
(CHEMBL1555743)
Show SMILES COC(=O)c1ccc(NC(=S)NC(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C25H19N3O3S/c1-31-24(30)17-11-13-18(14-12-17)26-25(32)28-23(29)20-15-22(16-7-3-2-4-8-16)27-21-10-6-5-9-19(20)21/h2-15H,1H3,(H2,26,28,29,32)
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n/an/a 4.50E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394771
PNG
(CHEMBL2163382)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)c1ccc(cc1)C(=O)OCC(=O)c1ccccc1
Show InChI InChI=1S/C22H15NO6/c24-20(15-4-2-1-3-5-15)14-29-22(26)18-8-6-16(7-9-18)21(25)17-10-12-19(13-11-17)23(27)28/h1-13H,14H2
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n/an/a 4.80E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394757
PNG
(CHEMBL2165870)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)C(=O)C(C#N)c1nc2ccccc2s1
Show InChI InChI=1S/C16H8ClN3O3S/c17-11-6-5-9(7-13(11)20(22)23)15(21)10(8-18)16-19-12-3-1-2-4-14(12)24-16/h1-7,10H
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n/an/a 5.30E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394756
PNG
(CHEMBL2165869)
Show SMILES Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(=NO1)c1cccc(Br)c1 |c:22|
Show InChI InChI=1S/C22H20BrFN4O2/c1-13-21(14(2)28(26-13)12-15-6-8-18(24)9-7-15)25-22(29)20-11-19(27-30-20)16-4-3-5-17(23)10-16/h3-10,20H,11-12H2,1-2H3,(H,25,29)
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n/an/a 6.50E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394755
PNG
(CHEMBL2165868)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)C(=O)NC1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C20H13ClN2O4/c21-15-10-9-12(11-16(15)23(25)26)20(24)22-19-13-5-1-3-7-17(13)27-18-8-4-2-6-14(18)19/h1-11,19H,(H,22,24)
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n/an/a 6.70E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394754
PNG
(CHEMBL2165866)
Show SMILES COc1cc(Cl)cc(\C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1O
Show InChI InChI=1S/C18H13ClFNO4S/c1-25-14-8-12(19)6-11(16(14)22)7-15-17(23)21(18(24)26-15)9-10-2-4-13(20)5-3-10/h2-8,22H,9H2,1H3/b15-7+
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n/an/a 6.80E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394753
PNG
(CHEMBL2165867)
Show SMILES C(Sc1ccccc1)c1nnc2sc(nn12)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C18H14N4O2S2/c1-2-4-13(5-3-1)25-11-16-19-20-18-22(16)21-17(26-18)12-6-7-14-15(10-12)24-9-8-23-14/h1-7,10H,8-9,11H2
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n/an/a 7.00E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394752
PNG
(CHEMBL2165865)
Show SMILES CC(=NCc1ccc(Cl)c(Cl)c1)c1c([nH]n(-c2nc3ccccc3s2)c1=O)C(F)(F)F |w:2.2|
Show InChI InChI=1S/C20H13Cl2F3N4OS/c1-10(26-9-11-6-7-12(21)13(22)8-11)16-17(20(23,24)25)28-29(18(16)30)19-27-14-4-2-3-5-15(14)31-19/h2-8,28H,9H2,1H3
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n/an/a 7.00E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394772
PNG
(CHEMBL2163383)
Show SMILES Cc1ccc(Sc2nc(nn2CC(=O)c2ccccc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H14N4O3S/c1-12-7-9-14(10-8-12)25-17-18-16(21(23)24)19-20(17)11-15(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 7.60E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394751
PNG
(CHEMBL2165863)
Show SMILES Clc1ccc(\C=C2/N=C(OC2=O)c2ccc3ccccc3c2)cc1 |c:7|
Show InChI InChI=1S/C20H12ClNO2/c21-17-9-5-13(6-10-17)11-18-20(23)24-19(22-18)16-8-7-14-3-1-2-4-15(14)12-16/h1-12H/b18-11-
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n/an/a 8.00E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50394750
PNG
(CHEMBL2165864)
Show SMILES CC(C)(C)OC(=O)NNS(=O)(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H15N3O6S/c1-11(2,3)20-10(15)12-13-21(18,19)9-6-4-5-8(7-9)14(16)17/h4-7,13H,1-3H3,(H,12,15)
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n/an/a 8.10E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...

J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
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