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Compile Data Set for Download or QSAR

Found 55 hits Enz. Inhib. hit(s) with all data for entry = 50039179   
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
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000829
PNG
(6-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCc2ccc3n(C)c(=O)ccc3c2)c1
Show InChI InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(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 200n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50110484
PNG
(3-((3-fluoro-5-(1-methoxycyclohexyl)phenoxy)methyl...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCc2cc(-c3ccccc3)n(n2)-c2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C29H29FN2O5S/c1-35-29(12-14-36-15-13-29)22-16-23(30)18-26(17-22)37-20-24-19-28(21-6-4-3-5-7-21)32(31-24)25-8-10-27(11-9-25)38(2,33)34/h3-11,16-19H,12-15,20H2,1-2H3
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n/an/a 200n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(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 500n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(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 500n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arachidonate 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 700n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 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 700n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 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 800n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
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 800n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50110927
PNG
(1-(4-Chloro-benzyl)-5-methanesulfonyl-1H-indole-2-...)
Show SMILES COC(=O)c1cc2cc(ccc2n1Cc1ccc(Cl)cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320703
PNG
(5-Benzoyl-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4...)
Show SMILES COc1ccc2n(C(=O)c3ccccc3)c3CCNCc3c2c1
Show InChI InChI=1S/C19H18N2O2/c1-23-14-7-8-17-15(11-14)16-12-20-10-9-18(16)21(17)19(22)13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(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 6.00E+3n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320710
PNG
(5-(4-Chlorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36ClFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 7.40E+3n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320708
PNG
(5-(3-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3cccc(F)c3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-7-8-31-29(21-27)30-22-37(13-9-32(30)38(31)33(39)23-5-3-6-25(35)17-23)12-4-14-43-28-19-24(18-26(36)20-28)34(41-2)10-15-42-16-11-34/h3,5-8,17-21H,4,9-16,22H2,1-2H3
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n/an/a 7.80E+3n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50110484
PNG
(3-((3-fluoro-5-(1-methoxycyclohexyl)phenoxy)methyl...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCc2cc(-c3ccccc3)n(n2)-c2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C29H29FN2O5S/c1-35-29(12-14-36-15-13-29)22-16-23(30)18-26(17-22)37-20-24-19-28(21-6-4-3-5-7-21)32(31-24)25-8-10-27(11-9-25)38(2,33)34/h3-11,16-19H,12-15,20H2,1-2H3
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n/an/a 9.70E+3n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50110484
PNG
(3-((3-fluoro-5-(1-methoxycyclohexyl)phenoxy)methyl...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCc2cc(-c3ccccc3)n(n2)-c2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C29H29FN2O5S/c1-35-29(12-14-36-15-13-29)22-16-23(30)18-26(17-22)37-20-24-19-28(21-6-4-3-5-7-21)32(31-24)25-8-10-27(11-9-25)38(2,33)34/h3-11,16-19H,12-15,20H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50110927
PNG
(1-(4-Chloro-benzyl)-5-methanesulfonyl-1H-indole-2-...)
Show SMILES COC(=O)c1cc2cc(ccc2n1Cc1ccc(Cl)cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320707
PNG
(5-(2-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccccc3F)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-25-8-9-31-28(21-25)29-22-37(14-10-32(29)38(31)33(39)27-6-3-4-7-30(27)36)13-5-15-43-26-19-23(18-24(35)20-26)34(41-2)11-16-42-17-12-34/h3-4,6-9,18-21H,5,10-17,22H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(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 1.31E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320712
PNG
(5-(4-Bromobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytetr...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Br)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36BrFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 1.65E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320706
PNG
(5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCCCN2CCc3c(C2)c2ccccc2n3C(=O)c2ccccc2)c1
Show InChI InChI=1S/C33H35FN2O4/c1-38-33(13-18-39-19-14-33)25-20-26(34)22-27(21-25)40-17-7-15-35-16-12-31-29(23-35)28-10-5-6-11-30(28)36(31)32(37)24-8-3-2-4-9-24/h2-6,8-11,20-22H,7,12-19,23H2,1H3
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n/an/a 1.82E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320716
PNG
(5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCCCN2CCc3c(C2)c2cc(ccc2n3C(=O)c2ccccc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C34H37FN2O6S/c1-41-34(12-17-42-18-13-34)25-19-26(35)21-27(20-25)43-16-6-14-36-15-11-32-30(23-36)29-22-28(44(2,39)40)9-10-31(29)37(32)33(38)24-7-4-3-5-8-24/h3-5,7-10,19-22H,6,11-18,23H2,1-2H3
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n/an/a 2.40E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320704
PNG
(5-Benzoyl-8-methanesulfonyl-2,3,4,5-tetrahydro-1Hp...)
Show SMILES CS(=O)(=O)c1ccc2n(C(=O)c3ccccc3)c3CCNCc3c2c1
Show InChI InChI=1S/C19H18N2O3S/c1-25(23,24)14-7-8-17-15(11-14)16-12-20-10-9-18(16)21(17)19(22)13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3
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n/an/a 2.44E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320715
PNG
(8-Fluoro-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H-...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCCCN2CCc3c(C2)c2cc(F)ccc2n3Cc2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C34H38F2N2O5S/c1-41-34(11-16-42-17-12-34)25-18-27(36)20-28(19-25)43-15-3-13-37-14-10-33-31(23-37)30-21-26(35)6-9-32(30)38(33)22-24-4-7-29(8-5-24)44(2,39)40/h4-9,18-21H,3,10-17,22-23H2,1-2H3
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n/an/a 2.46E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320715
PNG
(8-Fluoro-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H-...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCCCN2CCc3c(C2)c2cc(F)ccc2n3Cc2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C34H38F2N2O5S/c1-41-34(11-16-42-17-12-34)25-18-27(36)20-28(19-25)43-15-3-13-37-14-10-33-31(23-37)30-21-26(35)6-9-32(30)38(33)22-24-4-7-29(8-5-24)44(2,39)40/h4-9,18-21H,3,10-17,22-23H2,1-2H3
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n/an/a 2.95E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50320711
PNG
(2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...)
Show SMILES COc1ccc2n(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H34Cl3FN2O5/c1-42-24-4-5-30-26(19-24)27-20-39(10-6-31(27)40(30)33(41)32-28(36)16-22(35)17-29(32)37)9-3-11-45-25-15-21(14-23(38)18-25)34(43-2)7-12-44-13-8-34/h4-5,14-19H,3,6-13,20H2,1-2H3
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n/an/a 3.67E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320708
PNG
(5-(3-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3cccc(F)c3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-7-8-31-29(21-27)30-22-37(13-9-32(30)38(31)33(39)23-5-3-6-25(35)17-23)12-4-14-43-28-19-24(18-26(36)20-28)34(41-2)10-15-42-16-11-34/h3,5-8,17-21H,4,9-16,22H2,1-2H3
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n/an/a 3.80E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320707
PNG
(5-(2-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccccc3F)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-25-8-9-31-28(21-25)29-22-37(14-10-32(29)38(31)33(39)27-6-3-4-7-30(27)36)13-5-15-43-26-19-23(18-24(35)20-26)34(41-2)11-16-42-17-12-34/h3-4,6-9,18-21H,5,10-17,22H2,1-2H3
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n/an/a 3.93E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320708
PNG
(5-(3-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3cccc(F)c3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-7-8-31-29(21-27)30-22-37(13-9-32(30)38(31)33(39)23-5-3-6-25(35)17-23)12-4-14-43-28-19-24(18-26(36)20-28)34(41-2)10-15-42-16-11-34/h3,5-8,17-21H,4,9-16,22H2,1-2H3
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n/an/a 4.05E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320711
PNG
(2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...)
Show SMILES COc1ccc2n(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H34Cl3FN2O5/c1-42-24-4-5-30-26(19-24)27-20-39(10-6-31(27)40(30)33(41)32-28(36)16-22(35)17-29(32)37)9-3-11-45-25-15-21(14-23(38)18-25)34(43-2)7-12-44-13-8-34/h4-5,14-19H,3,6-13,20H2,1-2H3
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n/an/a 4.54E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320712
PNG
(5-(4-Bromobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytetr...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Br)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36BrFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 4.74E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50320709
PNG
(5-(4-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccc(F)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 5.36E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320711
PNG
(2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...)
Show SMILES COc1ccc2n(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H34Cl3FN2O5/c1-42-24-4-5-30-26(19-24)27-20-39(10-6-31(27)40(30)33(41)32-28(36)16-22(35)17-29(32)37)9-3-11-45-25-15-21(14-23(38)18-25)34(43-2)7-12-44-13-8-34/h4-5,14-19H,3,6-13,20H2,1-2H3
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n/an/a 5.50E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320709
PNG
(5-(4-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccc(F)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 5.80E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320710
PNG
(5-(4-Chlorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36ClFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 5.93E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320709
PNG
(5-(4-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccc(F)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 5.99E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320712
PNG
(5-(4-Bromobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytetr...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Br)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36BrFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 6.20E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320705
PNG
(5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...)
Show SMILES COc1ccc2n(C(=O)c3ccccc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H37FN2O5/c1-39-27-9-10-31-29(22-27)30-23-36(15-11-32(30)37(31)33(38)24-7-4-3-5-8-24)14-6-16-42-28-20-25(19-26(35)21-28)34(40-2)12-17-41-18-13-34/h3-5,7-10,19-22H,6,11-18,23H2,1-2H3
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n/an/a 6.64E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320714
PNG
(2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...)
Show SMILES COc1ccc2n(Cc3ccc(cc3)S(C)(=O)=O)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C35H41FN2O6S/c1-41-28-7-10-33-31(22-28)32-24-37(15-11-34(32)38(33)23-25-5-8-30(9-6-25)45(3,39)40)14-4-16-44-29-20-26(19-27(36)21-29)35(42-2)12-17-43-18-13-35/h5-10,19-22H,4,11-18,23-24H2,1-3H3
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n/an/a 7.66E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50320705
PNG
(5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...)
Show SMILES COc1ccc2n(C(=O)c3ccccc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H37FN2O5/c1-39-27-9-10-31-29(22-27)30-23-36(15-11-32(30)37(31)33(38)24-7-4-3-5-8-24)14-6-16-42-28-20-25(19-26(35)21-28)34(40-2)12-17-41-18-13-34/h3-5,7-10,19-22H,6,11-18,23H2,1-2H3
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n/an/a 7.83E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320713
PNG
(5-(4-Dimethylaminomethylenaminosulfonylbenzoyl)-2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)S(=O)(=O)\N=C\N(C)C)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C37H43FN4O7S/c1-40(2)25-39-50(44,45)31-9-6-26(7-10-31)36(43)42-34-11-8-29(46-3)23-32(34)33-24-41(16-12-35(33)42)15-5-17-49-30-21-27(20-28(38)22-30)37(47-4)13-18-48-19-14-37/h6-11,20-23,25H,5,12-19,24H2,1-4H3/b39-25+
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n/an/a 8.14E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50320712
PNG
(5-(4-Bromobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytetr...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Br)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36BrFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 8.54E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50320703
PNG
(5-Benzoyl-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4...)
Show SMILES COc1ccc2n(C(=O)c3ccccc3)c3CCNCc3c2c1
Show InChI InChI=1S/C19H18N2O2/c1-23-14-7-8-17-15(11-14)16-12-20-10-9-18(16)21(17)19(22)13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3
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n/an/a 8.76E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320706
PNG
(5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCCCN2CCc3c(C2)c2ccccc2n3C(=O)c2ccccc2)c1
Show InChI InChI=1S/C33H35FN2O4/c1-38-33(13-18-39-19-14-33)25-20-26(34)22-27(21-25)40-17-7-15-35-16-12-31-29(23-35)28-10-5-6-11-30(28)36(31)32(37)24-8-3-2-4-9-24/h2-6,8-11,20-22H,7,12-19,23H2,1H3
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n/an/a 9.29E+4n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50320711
PNG
(2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...)
Show SMILES COc1ccc2n(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H34Cl3FN2O5/c1-42-24-4-5-30-26(19-24)27-20-39(10-6-31(27)40(30)33(41)32-28(36)16-22(35)17-29(32)37)9-3-11-45-25-15-21(14-23(38)18-25)34(43-2)7-12-44-13-8-34/h4-5,14-19H,3,6-13,20H2,1-2H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50320706
PNG
(5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCCCN2CCc3c(C2)c2ccccc2n3C(=O)c2ccccc2)c1
Show InChI InChI=1S/C33H35FN2O4/c1-38-33(13-18-39-19-14-33)25-20-26(34)22-27(21-25)40-17-7-15-35-16-12-31-29(23-35)28-10-5-6-11-30(28)36(31)32(37)24-8-3-2-4-9-24/h2-6,8-11,20-22H,7,12-19,23H2,1H3
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n/an/a 1.02E+5n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320705
PNG
(5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...)
Show SMILES COc1ccc2n(C(=O)c3ccccc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H37FN2O5/c1-39-27-9-10-31-29(22-27)30-23-36(15-11-32(30)37(31)33(38)24-7-4-3-5-8-24)14-6-16-42-28-20-25(19-26(35)21-28)34(40-2)12-17-41-18-13-34/h3-5,7-10,19-22H,6,11-18,23H2,1-2H3
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n/an/a 1.08E+5n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50320714
PNG
(2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...)
Show SMILES COc1ccc2n(Cc3ccc(cc3)S(C)(=O)=O)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C35H41FN2O6S/c1-41-28-7-10-33-31(22-28)32-24-37(15-11-34(32)38(33)23-25-5-8-30(9-6-25)45(3,39)40)14-4-16-44-29-20-26(19-27(36)21-29)35(42-2)12-17-43-18-13-35/h5-10,19-22H,4,11-18,23-24H2,1-3H3
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n/an/a 1.09E+5n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320714
PNG
(2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...)
Show SMILES COc1ccc2n(Cc3ccc(cc3)S(C)(=O)=O)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C35H41FN2O6S/c1-41-28-7-10-33-31(22-28)32-24-37(15-11-34(32)38(33)23-25-5-8-30(9-6-25)45(3,39)40)14-4-16-44-29-20-26(19-27(36)21-29)35(42-2)12-17-43-18-13-35/h5-10,19-22H,4,11-18,23-24H2,1-3H3
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n/an/a 1.10E+5n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50320710
PNG
(5-(4-Chlorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1
Show InChI InChI=1S/C34H36ClFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3
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n/an/a 1.19E+5n/an/an/an/an/an/a



Universit£ Lille-Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method


Bioorg Med Chem 18: 3910-24 (2010)


Article DOI: 10.1016/j.bmc.2010.04.034
BindingDB Entry DOI: 10.7270/Q28K7B16
More data for this
Ligand-Target Pair
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