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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 209.1
BDBM50122955
Wt: 228.2
BDBM50161136
Wt: 196.2
BDBM50161143
Wt: 284.3
BDBM50161150
Wt: 258.3
BDBM50161131

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

Found 24 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
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM50161150
PNG
(4-{[4-(aminomethyl)-5-(4-hydroxybutoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCCCO)cncc1OCCCCO
Show InChI InChI=1S/C14H24N2O4/c15-9-12-13(19-7-3-1-5-17)10-16-11-14(12)20-8-4-2-6-18/h10-11,17-18H,1-9,15H2
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n/an/a 150n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM50161143
PNG
((3,5-diethoxypyridin-4-yl)methylamine dihydrochlor...)
Show SMILES CCOc1cncc(OCC)c1CN
Show InChI InChI=1S/C10H16N2O2/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11/h6-7H,3-5,11H2,1-2H3
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n/an/a 170n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50122955
PNG
(2-(4,6-Difluoro-indan-1-ylidene)-acetamide | CHEMB...)
Show SMILES NC(=O)\C=C1/CCc2c1cc(F)cc2F
Show InChI InChI=1S/C11H9F2NO/c12-7-4-9-6(3-11(14)15)1-2-8(9)10(13)5-7/h3-5H,1-2H2,(H2,14,15)/b6-3+
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Monoamine oxidase B (MAO-B)


J Med Chem 46: 399-408 (2003)


Article DOI: 10.1021/jm020067s
BindingDB Entry DOI: 10.7270/Q2VH5N7F
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM50161136
PNG
(2-{[4-(aminomethyl)-5-(2-hydroxyethoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCO)cncc1OCCO
Show InChI InChI=1S/C10H16N2O4/c11-5-8-9(15-3-1-13)6-12-7-10(8)16-4-2-14/h6-7,13-14H,1-5,11H2
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n/an/a 3.20E+3n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM50161131
PNG
(CHEMBL536951 | [3-(benzyloxy)-5-ethoxypyridin-4-yl...)
Show SMILES CCOc1cncc(OCc2ccccc2)c1CN
Show InChI InChI=1S/C15H18N2O2/c1-2-18-14-9-17-10-15(13(14)8-16)19-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,16H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50122955
PNG
(2-(4,6-Difluoro-indan-1-ylidene)-acetamide | CHEMB...)
Show SMILES NC(=O)\C=C1/CCc2c1cc(F)cc2F
Show InChI InChI=1S/C11H9F2NO/c12-7-4-9-6(3-11(14)15)1-2-8(9)10(13)5-7/h3-5H,1-2H2,(H2,14,15)/b6-3+
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n/an/a 1.10E+4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Monoamine oxidase A (MAO-A)


J Med Chem 46: 399-408 (2003)


Article DOI: 10.1021/jm020067s
BindingDB Entry DOI: 10.7270/Q2VH5N7F
More data for this
Ligand-Target Pair
Lysyl oxidase


(Homo sapiens)
BDBM50122955
PNG
(2-(4,6-Difluoro-indan-1-ylidene)-acetamide | CHEMB...)
Show SMILES NC(=O)\C=C1/CCc2c1cc(F)cc2F
Show InChI InChI=1S/C11H9F2NO/c12-7-4-9-6(3-11(14)15)1-2-8(9)10(13)5-7/h3-5H,1-2H2,(H2,14,15)/b6-3+
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n/an/a 3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against lysyl oxidase


J Med Chem 46: 399-408 (2003)


Article DOI: 10.1021/jm020067s
BindingDB Entry DOI: 10.7270/Q2VH5N7F
More data for this
Ligand-Target Pair
Lysyl oxidase


(Homo sapiens)
BDBM50161136
PNG
(2-{[4-(aminomethyl)-5-(2-hydroxyethoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCO)cncc1OCCO
Show InChI InChI=1S/C10H16N2O4/c11-5-8-9(15-3-1-13)6-12-7-10(8)16-4-2-14/h6-7,13-14H,1-5,11H2
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n/an/a 1.00E+5n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of protein-bound lysine binding to Lysyl oxidase of porcine aorta


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Lysyl oxidase


(Homo sapiens)
BDBM50161150
PNG
(4-{[4-(aminomethyl)-5-(4-hydroxybutoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCCCO)cncc1OCCCCO
Show InChI InChI=1S/C14H24N2O4/c15-9-12-13(19-7-3-1-5-17)10-16-11-14(12)20-8-4-2-6-18/h10-11,17-18H,1-9,15H2
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n/an/a 1.00E+5n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of protein-bound lysine binding to Lysyl oxidase of porcine aorta


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Amine oxidase


(Pisum sativum)
BDBM50161143
PNG
((3,5-diethoxypyridin-4-yl)methylamine dihydrochlor...)
Show SMILES CCOc1cncc(OCC)c1CN
Show InChI InChI=1S/C10H16N2O2/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11/h6-7H,3-5,11H2,1-2H3
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n/an/a 3.30E+5n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of putrescine binding to Pea seedling amine oxidase


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50161131
PNG
(CHEMBL536951 | [3-(benzyloxy)-5-ethoxypyridin-4-yl...)
Show SMILES CCOc1cncc(OCc2ccccc2)c1CN
Show InChI InChI=1S/C15H18N2O2/c1-2-18-14-9-17-10-15(13(14)8-16)19-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,16H2,1H3
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n/an/a 6.30E+5n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50161150
PNG
(4-{[4-(aminomethyl)-5-(4-hydroxybutoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCCCO)cncc1OCCCCO
Show InChI InChI=1S/C14H24N2O4/c15-9-12-13(19-7-3-1-5-17)10-16-11-14(12)20-8-4-2-6-18/h10-11,17-18H,1-9,15H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Lysyl oxidase


(Homo sapiens)
BDBM50161131
PNG
(CHEMBL536951 | [3-(benzyloxy)-5-ethoxypyridin-4-yl...)
Show SMILES CCOc1cncc(OCc2ccccc2)c1CN
Show InChI InChI=1S/C15H18N2O2/c1-2-18-14-9-17-10-15(13(14)8-16)19-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,16H2,1H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of protein-bound lysine binding to Lysyl oxidase of porcine aorta


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50161143
PNG
((3,5-diethoxypyridin-4-yl)methylamine dihydrochlor...)
Show SMILES CCOc1cncc(OCC)c1CN
Show InChI InChI=1S/C10H16N2O2/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11/h6-7H,3-5,11H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Amine oxidase, copper containing


(Pichia angusta)
BDBM50161143
PNG
((3,5-diethoxypyridin-4-yl)methylamine dihydrochlor...)
Show SMILES CCOc1cncc(OCC)c1CN
Show InChI InChI=1S/C10H16N2O2/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11/h6-7H,3-5,11H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of beta-phenylethylamine binding to Hansenula polymorpha amine oxidase


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Diamine oxidase (DAO)


(Homo sapiens)
BDBM50161150
PNG
(4-{[4-(aminomethyl)-5-(4-hydroxybutoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCCCO)cncc1OCCCCO
Show InChI InChI=1S/C14H24N2O4/c15-9-12-13(19-7-3-1-5-17)10-16-11-14(12)20-8-4-2-6-18/h10-11,17-18H,1-9,15H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of putrescine binding to against Diamine oxidase of porcine kidney


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Diamine oxidase (DAO)


(Homo sapiens)
BDBM50161136
PNG
(2-{[4-(aminomethyl)-5-(2-hydroxyethoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCO)cncc1OCCO
Show InChI InChI=1S/C10H16N2O4/c11-5-8-9(15-3-1-13)6-12-7-10(8)16-4-2-14/h6-7,13-14H,1-5,11H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of putrescine binding to against Diamine oxidase of porcine kidney


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Diamine oxidase (DAO)


(Homo sapiens)
BDBM50161143
PNG
((3,5-diethoxypyridin-4-yl)methylamine dihydrochlor...)
Show SMILES CCOc1cncc(OCC)c1CN
Show InChI InChI=1S/C10H16N2O2/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11/h6-7H,3-5,11H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of putrescine binding to against Diamine oxidase of porcine kidney


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50161131
PNG
(CHEMBL536951 | [3-(benzyloxy)-5-ethoxypyridin-4-yl...)
Show SMILES CCOc1cncc(OCc2ccccc2)c1CN
Show InChI InChI=1S/C15H18N2O2/c1-2-18-14-9-17-10-15(13(14)8-16)19-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,16H2,1H3
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n/an/a 1.00E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50161136
PNG
(2-{[4-(aminomethyl)-5-(2-hydroxyethoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCO)cncc1OCCO
Show InChI InChI=1S/C10H16N2O4/c11-5-8-9(15-3-1-13)6-12-7-10(8)16-4-2-14/h6-7,13-14H,1-5,11H2
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Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Lysyl oxidase


(Homo sapiens)
BDBM50161143
PNG
((3,5-diethoxypyridin-4-yl)methylamine dihydrochlor...)
Show SMILES CCOc1cncc(OCC)c1CN
Show InChI InChI=1S/C10H16N2O2/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11/h6-7H,3-5,11H2,1-2H3
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Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of protein-bound lysine binding to Lysyl oxidase of porcine aorta


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Diamine oxidase (DAO)


(Homo sapiens)
BDBM50161131
PNG
(CHEMBL536951 | [3-(benzyloxy)-5-ethoxypyridin-4-yl...)
Show SMILES CCOc1cncc(OCc2ccccc2)c1CN
Show InChI InChI=1S/C15H18N2O2/c1-2-18-14-9-17-10-15(13(14)8-16)19-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,16H2,1H3
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Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibition of putrescine binding to against Diamine oxidase of porcine kidney


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50161136
PNG
(2-{[4-(aminomethyl)-5-(2-hydroxyethoxy)pyridin-3-y...)
Show SMILES NCc1c(OCCO)cncc1OCCO
Show InChI InChI=1S/C10H16N2O4/c11-5-8-9(15-3-1-13)6-12-7-10(8)16-4-2-14/h6-7,13-14H,1-5,11H2
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n/an/a>1.60E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50161143
PNG
((3,5-diethoxypyridin-4-yl)methylamine dihydrochlor...)
Show SMILES CCOc1cncc(OCC)c1CN
Show InChI InChI=1S/C10H16N2O2/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11/h6-7H,3-5,11H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.60E+6n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine


J Med Chem 48: 664-70 (2005)


Article DOI: 10.1021/jm0408316
BindingDB Entry DOI: 10.7270/Q2GF0V9T
More data for this
Ligand-Target Pair