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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 318.4
BDBM85703
Wt: 236.2
BDBM50000541
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Wt: 302.4
BDBM50001144
Wt: 316.4
BDBM50001146
Wt: 316.4
BDBM50001148
Wt: 302.4
BDBM50001149
Wt: 318.4
BDBM50024458
Wt: 299.3
BDBM50037037
Wt: 263.3
BDBM50042188
Wt: 307.3
BDBM50042186
Wt: 277.3
BDBM50042190
Wt: 283.3
BDBM50084103
Wt: 245.2
BDBM50292406
Wt: 311.4
BDBM50287891
Wt: 302.3
BDBM32020
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Displayed 1 to 15 (of 362 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 204 hits in this display   
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
Leukotriene 2


(HUMAN)
BDBM85703
PNG
(CAS_5283162 | ETE-12-Oxo | NSC_5283162)
Show SMILES CCCCCCC=CC(=O)C=CC=CCC=CCCCC(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,13-14,16-17H,2-6,10,12,15,18H2,1H3,(H,22,23)
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155n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




J Biol Chem 275: 40686-94 (2000)


Article DOI: 10.1074/jbc.M004512200
BindingDB Entry DOI: 10.7270/Q2XD1066
More data for this
Ligand-Target Pair
Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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232n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM85703
PNG
(CAS_5283162 | ETE-12-Oxo | NSC_5283162)
Show SMILES CCCCCCC=CC(=O)C=CC=CCC=CCCCC(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,13-14,16-17H,2-6,10,12,15,18H2,1H3,(H,22,23)
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1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




J Biol Chem 275: 40686-94 (2000)


Article DOI: 10.1074/jbc.M004512200
BindingDB Entry DOI: 10.7270/Q2XD1066
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50024458
PNG
(5-oxo-ETE | CHEMBL18028 | ETE-5-Oxo)
Show SMILES CCCCC\C=C/C\C=C/CC=CC=CC(=O)CCCC(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12?,16-14?
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1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




J Biol Chem 275: 40686-94 (2000)


Article DOI: 10.1074/jbc.M004512200
BindingDB Entry DOI: 10.7270/Q2XD1066
More data for this
Ligand-Target Pair
Leukotriene 2


(HUMAN)
BDBM50024458
PNG
(5-oxo-ETE | CHEMBL18028 | ETE-5-Oxo)
Show SMILES CCCCC\C=C/C\C=C/CC=CC=CC(=O)CCCC(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12?,16-14?
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1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




J Biol Chem 275: 40686-94 (2000)


Article DOI: 10.1074/jbc.M004512200
BindingDB Entry DOI: 10.7270/Q2XD1066
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042188
PNG
(4,5-Dibenzyl-1H-imidazol-2-ylamine | CHEMBL116278)
Show SMILES Nc1nc(Cc2ccccc2)c(Cc2ccccc2)[nH]1
Show InChI InChI=1S/C17H17N3/c18-17-19-15(11-13-7-3-1-4-8-13)16(20-17)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,18,19,20)
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9.00E+3n/an/an/an/an/an/an/an/a



Smithkline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]-LTB4


J Med Chem 36: 3333-40 (1993)


Article DOI: 10.1021/jm00074a014
BindingDB Entry DOI: 10.7270/Q2BG2N1M
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042190
PNG
(4,5-Dibenzyl-1-methyl-1H-imidazol-2-ylamine | CHEM...)
Show SMILES Cn1c(N)nc(Cc2ccccc2)c1Cc1ccccc1
Show InChI InChI=1S/C18H19N3/c1-21-17(13-15-10-6-3-7-11-15)16(20-18(21)19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H2,19,20)
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1.90E+4n/an/an/an/an/an/an/an/a



Smithkline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]-LTB4


J Med Chem 36: 3333-40 (1993)


Article DOI: 10.1021/jm00074a014
BindingDB Entry DOI: 10.7270/Q2BG2N1M
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50042186
PNG
(5-Benzyl-4-(3-methoxy-benzyl)-1-methyl-1H-imidazol...)
Show SMILES COc1cccc(Cc2nc(N)n(C)c2Cc2ccccc2)c1
Show InChI InChI=1S/C19H21N3O/c1-22-18(13-14-7-4-3-5-8-14)17(21-19(22)20)12-15-9-6-10-16(11-15)23-2/h3-11H,12-13H2,1-2H3,(H2,20,21)
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2.70E+4n/an/an/an/an/an/an/an/a



Smithkline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]-LTB4


J Med Chem 36: 3333-40 (1993)


Article DOI: 10.1021/jm00074a014
BindingDB Entry DOI: 10.7270/Q2BG2N1M
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50292406
PNG
(CHEMBL485053 | leucettamine B)
Show SMILES CN1C(N)=NC(=Cc2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)
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1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane


J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50100a005
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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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1.17E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by phenacetin O-deethylation (POD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
TG 1019


(HUMAN)
BDBM50024458
PNG
(5-oxo-ETE | CHEMBL18028 | ETE-5-Oxo)
Show SMILES CCCCC\C=C/C\C=C/CC=CC=CC(=O)CCCC(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12?,16-14?
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n/an/a 3n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Desensitization of 5-oxo-ETE receptor in indo-1-labeled human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization


Bioorg Med Chem Lett 21: 1987-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.021
BindingDB Entry DOI: 10.7270/Q2XW4K3V
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50037037
PNG
(5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-be...)
Show SMILES CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
Show InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
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n/an/a 9n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in microsome of human platelets


J Med Chem 37: 3062-70 (1994)


Article DOI: 10.1021/jm00045a011
BindingDB Entry DOI: 10.7270/Q2WM1F2J
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Mus musculus)
BDBM50292406
PNG
(CHEMBL485053 | leucettamine B)
Show SMILES CN1C(N)=NC(=Cc2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)
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n/an/a 66n/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma33P]ATP after 30 mins by scin...


J Med Chem 55: 9312-30 (2012)


Article DOI: 10.1021/jm301034u
BindingDB Entry DOI: 10.7270/Q2571D55
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 85n/an/an/an/an/an/a



Merck Frosst Canada Inc.

Curated by ChEMBL


Assay Description
Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound


J Med Chem 32: 1190-7 (1989)


Article DOI: 10.1021/jm00126a008
BindingDB Entry DOI: 10.7270/Q2ST7NVR
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 85n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against LTB4 in human PMN


J Med Chem 35: 1299-318 (1992)


Article DOI: 10.1021/jm00085a019
BindingDB Entry DOI: 10.7270/Q25X27WS
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)
BDBM50037037
PNG
(5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-be...)
Show SMILES CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
Show InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
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n/an/a 90n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat


J Med Chem 37: 3062-70 (1994)


Article DOI: 10.1021/jm00045a011
BindingDB Entry DOI: 10.7270/Q2WM1F2J
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50037037
PNG
(5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-be...)
Show SMILES CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
Show InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
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n/an/a 90n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against thromboxane A2 synthase


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined


J Med Chem 36: 3904-9 (1994)


Article DOI: 10.1021/jm00076a019
BindingDB Entry DOI: 10.7270/Q2MS3RT4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50037037
PNG
(5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-be...)
Show SMILES CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
Show InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
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n/an/a 100n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat


J Med Chem 37: 3062-70 (1994)


Article DOI: 10.1021/jm00045a011
BindingDB Entry DOI: 10.7270/Q2WM1F2J
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50037037
PNG
(5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-be...)
Show SMILES CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
Show InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
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n/an/a 100n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against arachidonate 5-lipoxygenase


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 110n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human reticulocyte 12/15-lipoxygenase using arachidonic acid/linoleic acid as substrate by fluorescence assay


J Med Chem 57: 4035-48 (2014)


Article DOI: 10.1021/jm401915r
BindingDB Entry DOI: 10.7270/Q26T0P58
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Hoechst-Roussel Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant


J Med Chem 39: 246-52 (1996)


Article DOI: 10.1021/jm950563z
BindingDB Entry DOI: 10.7270/Q22806PF
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 130n/an/an/an/an/an/a



Tahitian Noni International

Curated by ChEMBL


Assay Description
Inhibition of 5LOX in human PBMC by EIA assay


J Nat Prod 70: 859-62 (2007)


Article DOI: 10.1021/np0605539
BindingDB Entry DOI: 10.7270/Q2J38S79
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
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 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 5-Lipoxygenase of rat basophilic leukemia cells


Bioorg Med Chem Lett 2: 1079-1084 (1992)


Article DOI: 10.1016/S0960-894X(00)80622-8
BindingDB Entry DOI: 10.7270/Q2S75G70
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Mus musculus)
BDBM50292406
PNG
(CHEMBL485053 | leucettamine B)
Show SMILES CN1C(N)=NC(=Cc2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)
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n/an/a 150n/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GST-tagged CLK4 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma33P]ATP after 30 mins by scin...


J Med Chem 55: 9312-30 (2012)


Article DOI: 10.1021/jm301034u
BindingDB Entry DOI: 10.7270/Q2571D55
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 160n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibition against 5-lipoxygenase from guinea pig polymorphonuclear lymphocytes


J Med Chem 33: 1186-94 (1990)


Article DOI: 10.1021/jm00166a016
BindingDB Entry DOI: 10.7270/Q2TB15WM
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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 180n/an/an/an/a7.425



Korea Research Institute of Chemical Technology



Assay Description
5-LOX enzyme assay was carried out with some modifications of ferric oxidation of xylenol orange (FOX) assay, which is based on the complex formation...


Chem Biol Drug Des 80: 89-98 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01371.x
BindingDB Entry DOI: 10.7270/Q21G0JW1
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
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 190n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in mouse BMM cells assessed as formation of LTC4 after 30 mins by enzyme immunoassay


Bioorg Med Chem 23: 7069-78 (2015)


Article DOI: 10.1016/j.bmc.2015.09.025
BindingDB Entry DOI: 10.7270/Q23N256M
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
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 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.


Bioorg Med Chem Lett 2: 1699-1702 (1992)


Article DOI: 10.1016/S0960-894X(00)80459-X
BindingDB Entry DOI: 10.7270/Q29C6XB4
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50037037
PNG
(5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-be...)
Show SMILES CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
Show InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
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n/an/a 210n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human neutrophils


J Med Chem 37: 3062-70 (1994)


Article DOI: 10.1021/jm00045a011
BindingDB Entry DOI: 10.7270/Q2WM1F2J
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50037037
PNG
(5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-be...)
Show SMILES CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
Show InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
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n/an/a 230n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cells


J Med Chem 37: 3062-70 (1994)


Article DOI: 10.1021/jm00045a011
BindingDB Entry DOI: 10.7270/Q2WM1F2J
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 250n/an/an/an/an/an/a



Universidad de Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of 15-hLO1


Bioorg Med Chem 15: 7408-25 (2007)


Article DOI: 10.1016/j.bmc.2007.07.036
BindingDB Entry DOI: 10.7270/Q2RN37KN
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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 300n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA


Bioorg Med Chem 22: 1642-8 (2014)


Article DOI: 10.1016/j.bmc.2014.01.027
BindingDB Entry DOI: 10.7270/Q2KH0PT3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



Centre de Recherches de Vitry

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)


J Med Chem 33: 2744-9 (1990)


Article DOI: 10.1021/jm00172a010
BindingDB Entry DOI: 10.7270/Q2MK6BVP
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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 320n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay


J Med Chem 43: 690-705 (2000)


Article DOI: 10.1021/jm9904102
BindingDB Entry DOI: 10.7270/Q2HD7WCR
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
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 320n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase


J Med Chem 35: 1299-318 (1992)


Article DOI: 10.1021/jm00085a019
BindingDB Entry DOI: 10.7270/Q25X27WS
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
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 370n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay


J Med Chem 37: 3663-7 (1994)


Article DOI: 10.1021/jm00047a023
BindingDB Entry DOI: 10.7270/Q27943Q2
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 380n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of 5LOX


Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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 400n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Mus musculus)
BDBM50292406
PNG
(CHEMBL485053 | leucettamine B)
Show SMILES CN1C(N)=NC(=Cc2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)
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n/an/a 400n/an/an/an/an/an/a



Universite£? de Rennes 1

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate


J Med Chem 54: 4172-86 (2011)


Article DOI: 10.1021/jm200274d
BindingDB Entry DOI: 10.7270/Q27D2VHR
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells


J Med Chem 34: 2158-65 (1991)


Article DOI: 10.1021/jm00111a035
BindingDB Entry DOI: 10.7270/Q2NS0SWM
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Bos taurus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).


J Med Chem 36: 4099-107 (1994)


Article DOI: 10.1021/jm00077a015
BindingDB Entry DOI: 10.7270/Q2G44PC2
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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 410n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX (unknown origin)-mediated leukotriene (LT)B4 biosynthesis


J Med Chem 56: 7997-8007 (2013)


Article DOI: 10.1021/jm401053m
BindingDB Entry DOI: 10.7270/Q2N29ZC4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 410n/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against 5-lipoxygenase in RBL-1 cells


Bioorg Med Chem Lett 11: 845-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00077-4
BindingDB Entry DOI: 10.7270/Q2K35SXF
More data for this
Ligand-Target Pair
LTB4R


(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 420n/an/an/an/an/an/a



Eisai Company Ltd.

Curated by ChEMBL


Assay Description
In vitro activities of Leukotriene B4 receptor (LTB4) in human neutrophils


J Med Chem 39: 3148-57 (1996)


Article DOI: 10.1021/jm950725r
BindingDB Entry DOI: 10.7270/Q2R2121S
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



Centre de Recherches de Vitry

Curated by ChEMBL


Assay Description
Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)


J Med Chem 33: 2744-9 (1990)


Article DOI: 10.1021/jm00172a010
BindingDB Entry DOI: 10.7270/Q2MK6BVP
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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



ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of 5-lipooxygenase in cell free S100 freshly isolated human PMNL cells assessed as inhibition of A23187-stimulated 5-LO product formation ...


Bioorg Med Chem 20: 3575-83 (2012)


Article DOI: 10.1016/j.bmc.2012.04.003
BindingDB Entry DOI: 10.7270/Q2HD7WPS
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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



ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of 5-lipooxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 ...


Bioorg Med Chem 20: 3575-83 (2012)


Article DOI: 10.1016/j.bmc.2012.04.003
BindingDB Entry DOI: 10.7270/Q2HD7WPS
More data for this
Ligand-Target Pair
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