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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 150.1
BDBM153298
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Wt: 166.1
BDBM153299
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Wt: 285.3
BDBM50148573
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Wt: 218.2
BDBM50381226
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 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
Monoamine oxidase


(Mus musculus)
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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3.19E+3n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of mouse brain MAOB


Bioorg Med Chem Lett 20: 537-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.106
BindingDB Entry DOI: 10.7270/Q2000264
More data for this
Ligand-Target Pair
Monoamine oxidase


(Mus musculus)
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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1.90E+4n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of mouse brain MAOA


Bioorg Med Chem Lett 20: 537-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.106
BindingDB Entry DOI: 10.7270/Q2000264
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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4.93E+4n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem Lett 20: 537-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.106
BindingDB Entry DOI: 10.7270/Q2000264
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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9.13E+4n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondria


Bioorg Med Chem Lett 20: 537-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.106
BindingDB Entry DOI: 10.7270/Q2000264
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 260n/an/an/an/an/an/a



General Hospital of PLA

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay


Bioorg Med Chem Lett 22: 3343-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.090
BindingDB Entry DOI: 10.7270/Q2JW8FWM
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 404n/an/an/an/an/an/a



General Hospital of PLA

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay


Bioorg Med Chem Lett 22: 3343-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.090
BindingDB Entry DOI: 10.7270/Q2JW8FWM
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 483n/an/an/an/an/an/a



Northeast Ohio Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay


Bioorg Med Chem Lett 22: 7183-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.056
BindingDB Entry DOI: 10.7270/Q29W0GNP
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50381226
PNG
(PIPERIC ACID)
Show SMILES OC(=O)\C=C\C=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
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n/an/a 1.36E+4n/an/an/an/an/an/a



General Hospital of PLA

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay


Bioorg Med Chem Lett 22: 3343-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.090
BindingDB Entry DOI: 10.7270/Q2JW8FWM
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 1.55E+4n/an/an/an/an/an/a



Dr. Margarete Fischer-Bosch-Institute of Clinical Pharmacology

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells


J Pharmacol Exp Ther 302: 645-50 (2002)


Article DOI: 10.1124/jpet.102.034728
BindingDB Entry DOI: 10.7270/Q2DB82Z6
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50381226
PNG
(PIPERIC ACID)
Show SMILES OC(=O)\C=C\C=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
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n/an/a 1.83E+4n/an/an/an/an/an/a



General Hospital of PLA

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay


Bioorg Med Chem Lett 22: 3343-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.090
BindingDB Entry DOI: 10.7270/Q2JW8FWM
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 5.90E+4n/an/an/an/an/an/a



Northeast Ohio Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay


Bioorg Med Chem Lett 22: 7183-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.056
BindingDB Entry DOI: 10.7270/Q29W0GNP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 7.41E+4n/an/an/an/an/an/a



Dr. Margarete Fischer-Bosch-Institute of Clinical Pharmacology

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Cyclosporin A transepithelial transport (basal to apical) (Cyclosporin A: 1 uM) in Caco-2 cells


J Pharmacol Exp Ther 302: 645-50 (2002)


Article DOI: 10.1124/jpet.102.034728
BindingDB Entry DOI: 10.7270/Q2DB82Z6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 2.00E+6n/an/an/an/a7.425



GITAM University



Assay Description
An SX.18MV-R Applied Photophysics (Oxford, UK) stopped-flow instrument has been used to assay the catalytic/inhibition of various CA isozymes as repo...


J Enzyme Inhib Med Chem 27: 97-100 (2012)


Article DOI: 10.3109/14756366.2011.578393
BindingDB Entry DOI: 10.7270/Q2HH6HZG
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/a 6.00E+7n/an/an/an/a7.425



GITAM University



Assay Description
An SX.18MV-R Applied Photophysics (Oxford, UK) stopped-flow instrument has been used to assay the catalytic/inhibition of various CA isozymes as repo...


J Enzyme Inhib Med Chem 27: 97-100 (2012)


Article DOI: 10.3109/14756366.2011.578393
BindingDB Entry DOI: 10.7270/Q2HH6HZG
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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n/an/an/an/a 3.16E+3n/an/an/an/a



Universidad de Antioquia

Curated by ChEMBL


Assay Description
Agonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as increase in intracellular calcium levels by fluorimetri...


Bioorg Med Chem 18: 3299-306 (2010)


Article DOI: 10.1016/j.bmc.2010.03.013
BindingDB Entry DOI: 10.7270/Q24M95RD
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Lipoxygenase type I-B (LOX)

(Glycine max (Soybean))
BDBM153299
JPEG
(Piperonylic acid)
GoogleScholar
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PDB
-34.92.05E+5-2.08E+36.11825



Kannur University, Thalassery Campus





Chem Biol Drug Des 85: 715-21 (2015)

Lipoxygenase type I-B (LOX)

(Glycine max (Soybean))
BDBM50381226
JPEG
(PIPERIC ACID)
GoogleScholar
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PC cid
PC sid
-33.9-1.96E+31.93E+35.94825



Kannur University, Thalassery Campus





Chem Biol Drug Des 85: 715-21 (2015)

Lipoxygenase type I-B (LOX)

(Glycine max (Soybean))
BDBM153298
JPEG
(Piperonal)
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PDB
-32.91.83E+3-1.89E+35.76825



Kannur University, Thalassery Campus





Chem Biol Drug Des 85: 715-21 (2015)

Lipoxygenase type I-B (LOX)

(Glycine max (Soybean))
BDBM50148573
JPEG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
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-31.32.55E+3-2.58E+35.48825



Kannur University, Thalassery Campus





Chem Biol Drug Des 85: 715-21 (2015)