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Compile Data Set for Download or QSAR

Found 131 hits with Last Name = 'caprioglio' and Initial = 'd'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.450 -54.2n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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7.5 -47.2n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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13 -45.8n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113765
PNG
((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C
Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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680 -35.8n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113764
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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1.01E+3 -34.8n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113766
PNG
((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl
Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1
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1.43E+3 -33.9n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113764
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C
Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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3.66E+3 -31.6n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113766
PNG
((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl
Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1
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3.83E+3 -31.4n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113768
PNG
((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1
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6.50E+3 -30.1n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113765
PNG
((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C
Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
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8.64E+3 -29.4n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113767
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O
Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM113767
PNG
((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...)
Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O
Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113763
PNG
(β-Caryophyllene (1) | β-humulene | (W...)
Show SMILES C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 |r,c:1|
Show InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM113768
PNG
((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...)
Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1
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>1.00E+4>-29.0n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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n/an/a 1.20n/an/an/an/a7.637



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 0.05 Units of hFAAH was pre-incubated for 30 min at 37 C with 2 uL of 11a, 11b, 11f at different concentrations (0.01 - 100 uM) or veh...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20461
PNG
((6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methy...)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O
Show InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
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n/an/a 8n/an/an/an/an/an/a



Universit£ del Piemonte Orientale

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx pre-treated 5 m...


Bioorg Med Chem Lett 25: 1009-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.039
BindingDB Entry DOI: 10.7270/Q2VD717Q
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 15-LO-mediated 15-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition ...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated PGD2 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated PGF2alpha formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX1-mediated PGD2 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX1-mediated PGF2alpha formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES1-mediated PGE2 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020584
PNG
(CHEMBL2413471)
Show SMILES COc1cc(\C=C\c2cc([nH]n2)-c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18N2O4/c1-24-18-9-12(4-7-16(18)22)3-6-14-11-15(21-20-14)13-5-8-17(23)19(10-13)25-2/h3-11,22-23H,1-2H3,(H,20,21)/b6-3+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020584
PNG
(CHEMBL2413471)
Show SMILES COc1cc(\C=C\c2cc([nH]n2)-c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18N2O4/c1-24-18-9-12(4-7-16(18)22)3-6-14-11-15(21-20-14)13-5-8-17(23)19(10-13)25-2/h3-11,22-23H,1-2H3,(H,20,21)/b6-3+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020584
PNG
(CHEMBL2413471)
Show SMILES COc1cc(\C=C\c2cc([nH]n2)-c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18N2O4/c1-24-18-9-12(4-7-16(18)22)3-6-14-11-15(21-20-14)13-5-8-17(23)19(10-13)25-2/h3-11,22-23H,1-2H3,(H,20,21)/b6-3+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50020588
PNG
(CHEMBL270718)
Show SMILES Clc1ccccc1-c1nc2c([nH]1)c1ccccc1c1ccccc21
Show InChI InChI=1S/C21H13ClN2/c22-18-12-6-5-11-17(18)21-23-19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(19)24-21/h1-12H,(H,23,24)
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n/an/a 20n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES1-mediated PGE2 production in microsomes of IL-1beta stimulated human A549 cells preincubated for 15 mins by RP-HPLC analysis


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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n/an/a 20n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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n/an/a 50n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 68n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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n/an/a 70n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 71n/an/an/an/a8.025



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020584
PNG
(CHEMBL2413471)
Show SMILES COc1cc(\C=C\c2cc([nH]n2)-c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18N2O4/c1-24-18-9-12(4-7-16(18)22)3-6-14-11-15(21-20-14)13-5-8-17(23)19(10-13)25-2/h3-11,22-23H,1-2H3,(H,20,21)/b6-3+
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n/an/a 90n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 100n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020587
PNG
(CHEMBL3290185)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2cc(F)c(O)c(OC)c2)cc(F)c1O
Show InChI InChI=1S/C21H18F2O6/c1-28-18-9-12(7-16(22)20(18)26)3-5-14(24)11-15(25)6-4-13-8-17(23)21(27)19(10-13)29-2/h3-10,26-27H,11H2,1-2H3/b5-3+,6-4+
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n/an/a 400n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020526
PNG
(CHEMBL2392186)
Show SMILES COc1cc(CCC(=O)CC(=O)CCc2cc(CCC(C)C)c(O)c(OC)c2)cc(CCC(C)C)c1O
Show InChI InChI=1S/C31H44O6/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26(32)19-27(33)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h15-18,20-21,34-35H,7-14,19H2,1-6H3
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n/an/a 400n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020565
PNG
(CHEMBL2392188)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]\[#6](=O)\[#6]=[#6]\c2cc(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#8]-[#6])c2)cc(-[#6]\[#6]=[#6](/[#6])-[#6])c1-[#8]
Show InChI InChI=1S/C29H34O5/c1-19(2)7-11-23-15-21(17-26(33-5)28(23)31)9-13-25(30)14-10-22-16-24(12-8-20(3)4)29(32)27(18-22)34-6/h7-10,13-18,31-32H,11-12H2,1-6H3/b13-9+,14-10+
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n/an/a 500n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES1-mediated PGE2 production in microsomes of IL-1beta stimulated human A549 cells preincubated for 15 mins by RP-HPLC analysis


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020585
PNG
(CHEMBL3290186)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2cc(F)c(O)c(OC)c2)cc(F)c1O
Show InChI InChI=1S/C19H16F2O5/c1-25-16-9-11(7-14(20)18(16)23)3-5-13(22)6-4-12-8-15(21)19(24)17(10-12)26-2/h3-10,23-24H,1-2H3/b5-3+,6-4+
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n/an/a 600n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
PDB
MMDB

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CHEMBL
PC cid
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Article
PubMed
n/an/a 600n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
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