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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 164.2
BDBM50164168
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Wt: 178.2
BDBM50379791
Purchase
Wt: 178.2
BDBM192757
Wt: 220.3
BDBM234362
Wt: 220.3
BDBM234363
Wt: 220.3
BDBM234364
Wt: 232.3
BDBM234365
Wt: 246.3
BDBM234366
Wt: 192.2
BDBM234358
Wt: 178.2
BDBM234357
Wt: 206.2
BDBM234359
Wt: 206.2
BDBM234360
Wt: 220.3
BDBM234361

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

Found 23 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
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234360
PNG
(2-Allyl-1-isopropoxy-4-methoxybenzene (4d))
Show SMILES COc1ccc(OC(C)C)c(CC=C)c1
Show InChI InChI=1S/C13H18O2/c1-5-6-11-9-12(14-4)7-8-13(11)15-10(2)3/h5,7-10H,1,6H2,2-4H3
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UniChem
Article
PubMed
1.14E+3 -31.2 5.90E+3n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234363
PNG
(2-Allyl-1-isobutoxy-4-methoxybenzene (4g))
Show SMILES COc1ccc(OCC(C)C)c(CC=C)c1
Show InChI InChI=1S/C14H20O2/c1-5-6-12-9-13(15-4)7-8-14(12)16-10-11(2)3/h5,7-9,11H,1,6,10H2,2-4H3
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Article
PubMed
3.43E+3 -28.7 3.58E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234359
PNG
(2-Allyl-4-methoxy-1-propoxybenzene (4c))
Show SMILES CCCOc1ccc(OC)cc1CC=C
Show InChI InChI=1S/C13H18O2/c1-4-6-11-10-12(14-3)7-8-13(11)15-9-5-2/h4,7-8,10H,1,5-6,9H2,2-3H3
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3.88E+3 -28.4 3.43E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234362
PNG
(2-Allyl-1-sec-butoxy-4-methoxybenzene (4f))
Show SMILES CCC(C)Oc1ccc(OC)cc1CC=C
Show InChI InChI=1S/C14H20O2/c1-5-7-12-10-13(15-4)8-9-14(12)16-11(3)6-2/h5,8-11H,1,6-7H2,2-4H3
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PubMed
7.91E+3 -26.8 2.08E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234366
PNG
(2-Allyl-1-cyclohexyloxy-4-methoxybenzene (4j))
Show SMILES COc1ccc(OC2CCCCC2)c(CC=C)c1
Show InChI InChI=1S/C16H22O2/c1-3-7-13-12-15(17-2)10-11-16(13)18-14-8-5-4-6-9-14/h3,10-12,14H,1,4-9H2,2H3
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1.38E+4 -25.5 4.41E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234365
PNG
(2-Allyl-1-cyclopentyloxy-4-methoxybenzene (4i))
Show SMILES COc1ccc(OC2CCCC2)c(CC=C)c1
Show InChI InChI=1S/C15H20O2/c1-3-6-12-11-14(16-2)9-10-15(12)17-13-7-4-5-8-13/h3,9-11,13H,1,4-8H2,2H3
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1.41E+4 -25.5 4.02E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234361
PNG
(2-Allyl-1-butoxy-4-methoxybenzene (4e))
Show SMILES CCCCOc1ccc(OC)cc1CC=C
Show InChI InChI=1S/C14H20O2/c1-4-6-10-16-14-9-8-13(15-3)11-12(14)7-5-2/h5,8-9,11H,2,4,6-7,10H2,1,3H3
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1.72E+4 -25.0 5.86E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234358
PNG
(2-Allyl-1-ethoxy-4-methoxybenzene (4b))
Show SMILES CCOc1ccc(OC)cc1CC=C
Show InChI InChI=1S/C12H16O2/c1-4-6-10-9-11(13-3)7-8-12(10)14-5-2/h4,7-9H,1,5-6H2,2-3H3
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2.72E+4 -24.0 9.11E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234357
PNG
(2-Allyl-1,4-dimethoxybenzene (4a))
Show SMILES COc1ccc(OC)c(CC=C)c1
Show InChI InChI=1S/C11H14O2/c1-4-5-9-8-10(12-2)6-7-11(9)13-3/h4,6-8H,1,5H2,2-3H3
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3.19E+4 -23.6 9.31E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM234364
PNG
(2-Allyl-1- tert-butoxy-4-methoxybenzene (4h))
Show SMILES COc1ccc(OC(C)(C)C)c(CC=C)c1
Show InChI InChI=1S/C14H20O2/c1-6-7-11-10-12(15-5)8-9-13(11)16-14(2,3)4/h6,8-10H,1,7H2,2-5H3
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3.32E+4 -23.5 1.14E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50164168
PNG
(1,3,4-Eugenol | 1-Hydroxy-2-methoxy-4-allylbenzene...)
Show SMILES COc1cc(CC=C)ccc1O
Show InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 68: 985-91 (2005)


Article DOI: 10.1021/np049655u
BindingDB Entry DOI: 10.7270/Q27S7PN5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50164168
PNG
(1,3,4-Eugenol | 1-Hydroxy-2-methoxy-4-allylbenzene...)
Show SMILES COc1cc(CC=C)ccc1O
Show InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



Meijo University

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human MDA-kb2 cells cotransfected with MMTV-luc assessed as decrease in DHT-induced luciferase activity by reporter gene...


Bioorg Med Chem Lett 20: 2111-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.059
BindingDB Entry DOI: 10.7270/Q25D8S0V
More data for this
Ligand-Target Pair
Chorismate mutase (MTB CM)


(Mycobacterium tuberculosis H37Rv)
BDBM50164168
PNG
(1,3,4-Eugenol | 1-Hydroxy-2-methoxy-4-allylbenzene...)
Show SMILES COc1cc(CC=C)ccc1O
Show InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
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n/an/a 2.86E+4n/an/an/an/a7.537



Birla Institute of Technology & Science-Pilani



Assay Description
Reaction volumes of 0.4 mL of chorismate (typically, 1 mM) in 50 mM Tris-HCl (pH 7.5), 0.5 mM EDTA, 0.1 mg/mL bovine serum albumin, and 10 mM β-...


J Enzyme Inhib Med Chem 29: 547-54 (2014)


Article DOI: 10.3109/14756366.2013.823958
BindingDB Entry DOI: 10.7270/Q2MW2G15
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM50379791
PNG
(METHYLEUGENOL | Methyl eugenol (1))
Show SMILES COc1ccc(CC=C)cc1OC
Show InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
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n/an/a 3.33E+4n/an/an/an/a7.025



Ferdowsi University of Mashhad



Assay Description
Solution A was 50 mm DMAB in an 100 mm phosphate buffer (pH 7.0). Solution B was a mixture of 10 mm MBTH (3 mL) and hemoglobin (5 mg/mL, 3 mL) in 50 ...


Chem Biol Drug Des 88: 460-9 (2016)


Article DOI: 10.1111/cbdd.12779
BindingDB Entry DOI: 10.7270/Q2TT4PSF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM50164168
PNG
(1,3,4-Eugenol | 1-Hydroxy-2-methoxy-4-allylbenzene...)
Show SMILES COc1cc(CC=C)ccc1O
Show InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
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n/an/a 3.41E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM50379791
PNG
(METHYLEUGENOL | Methyl eugenol (1))
Show SMILES COc1ccc(CC=C)cc1OC
Show InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
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PubMed
n/an/a 9.61E+4n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM192757
PNG
(1,2-dimethoxy-3-(prop-2-en-1-yl)benzene (3) | Meth...)
Show SMILES COc1cccc(CC=C)c1OC
Show InChI InChI=1S/C11H14O2/c1-4-6-9-7-5-8-10(12-2)11(9)13-3/h4-5,7-8H,1,6H2,2-3H3
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n/an/a 1.29E+5n/an/an/an/a7.025



Ferdowsi University of Mashhad



Assay Description
Solution A was 50 mm DMAB in an 100 mm phosphate buffer (pH 7.0). Solution B was a mixture of 10 mm MBTH (3 mL) and hemoglobin (5 mg/mL, 3 mL) in 50 ...


Chem Biol Drug Des 88: 460-9 (2016)


Article DOI: 10.1111/cbdd.12779
BindingDB Entry DOI: 10.7270/Q2TT4PSF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50164168
PNG
(1,3,4-Eugenol | 1-Hydroxy-2-methoxy-4-allylbenzene...)
Show SMILES COc1cc(CC=C)ccc1O
Show InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
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n/an/a 1.29E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 68: 985-91 (2005)


Article DOI: 10.1021/np049655u
BindingDB Entry DOI: 10.7270/Q27S7PN5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50164168
PNG
(1,3,4-Eugenol | 1-Hydroxy-2-methoxy-4-allylbenzene...)
Show SMILES COc1cc(CC=C)ccc1O
Show InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
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n/an/a 1.29E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by scintillation proximity assay


J Nat Prod 65: 1517-21 (2002)


Article DOI: 10.1021/np020023m
BindingDB Entry DOI: 10.7270/Q2DV1JNG
More data for this
Ligand-Target Pair
15-Lipoxygenase (SLO)


(Glycine max (Soybean))
BDBM192757
PNG
(1,2-dimethoxy-3-(prop-2-en-1-yl)benzene (3) | Meth...)
Show SMILES COc1cccc(CC=C)c1OC
Show InChI InChI=1S/C11H14O2/c1-4-6-9-7-5-8-10(12-2)11(9)13-3/h4-5,7-8H,1,6H2,2-3H3
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n/an/a 1.39E+5n/an/an/an/a9.01



Mashhad University of Medical Sciences



Assay Description
Lipoxygenase activity was measured in borate buffer solutions (0.1 M, pH 9) using the method described in the literature [Malterud et al., J. Agric. ...


J Enzyme Inhib Med Chem 26: 238-44 (2011)


Article DOI: 10.3109/14756366.2010.495717
BindingDB Entry DOI: 10.7270/Q25D8QQF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50379791
PNG
(METHYLEUGENOL | Methyl eugenol (1))
Show SMILES COc1ccc(CC=C)cc1OC
Show InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
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n/an/an/an/a 5.06E+4n/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay


Bioorg Med Chem Lett 22: 2527-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.136
BindingDB Entry DOI: 10.7270/Q2P55PHF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50379791
PNG
(METHYLEUGENOL | Methyl eugenol (1))
Show SMILES COc1ccc(CC=C)cc1OC
Show InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
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n/an/an/an/a 4.00E+4n/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay


Bioorg Med Chem Lett 22: 2527-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.136
BindingDB Entry DOI: 10.7270/Q2P55PHF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50379791
PNG
(METHYLEUGENOL | Methyl eugenol (1))
Show SMILES COc1ccc(CC=C)cc1OC
Show InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
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PC sid
UniChem

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PubMed
n/an/an/an/a 4.65E+4n/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay


Bioorg Med Chem Lett 22: 2527-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.136
BindingDB Entry DOI: 10.7270/Q2P55PHF
More data for this
Ligand-Target Pair