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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'lim' and Initial = 'si'   
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
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063522
PNG
(CHEMBL3398531)
Show SMILES Cc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21-17/h2-7,21H,1H3
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16n/an/an/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063522
PNG
(CHEMBL3398531)
Show SMILES Cc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21-17/h2-7,21H,1H3
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18n/an/an/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063523
PNG
(CHEMBL3398530)
Show SMILES COc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3O/c1-22-13-4-2-10(3-5-13)17-16(18)14-6-11(8-19)12(9-20)7-15(14)21-17/h2-7,21H,1H3
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n/an/a 4n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM86779
PNG
(Phthalonitrile analogue, 4h)
Show SMILES Brc1ccc(COc2ccc(C#N)c(c2)C#N)cc1
Show InChI InChI=1S/C15H9BrN2O/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
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n/an/a 4.80n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM86779
PNG
(Phthalonitrile analogue, 4h)
Show SMILES Brc1ccc(COc2ccc(C#N)c(c2)C#N)cc1
Show InChI InChI=1S/C15H9BrN2O/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
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n/an/a 6.60n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063522
PNG
(CHEMBL3398531)
Show SMILES Cc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21-17/h2-7,21H,1H3
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n/an/a 14n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063522
PNG
(CHEMBL3398531)
Show SMILES Cc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21-17/h2-7,21H,1H3
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n/an/a 17n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063523
PNG
(CHEMBL3398530)
Show SMILES COc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3O/c1-22-13-4-2-10(3-5-13)17-16(18)14-6-11(8-19)12(9-20)7-15(14)21-17/h2-7,21H,1H3
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n/an/a 20n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063517
PNG
(CHEMBL3398524)
Show SMILES Cn1c(-c2cccs2)c(Cl)c2cc(C#N)c(cc12)C#N
Show InChI InChI=1S/C15H8ClN3S/c1-19-12-6-10(8-18)9(7-17)5-11(12)14(16)15(19)13-3-2-4-20-13/h2-6H,1H3
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n/an/a 35n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50029816
PNG
(5-Chloro-pyridine-2-carboxylic acid (2-amino-ethyl...)
Show SMILES NCCNC(=O)c1ccc(Cl)cn1
Show InChI InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)
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n/an/a 91n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063521
PNG
(CHEMBL3398532)
Show SMILES Clc1c([nH]c2cc(C#N)c(cc12)C#N)-c1cccs1
Show InChI InChI=1S/C14H6ClN3S/c15-13-10-4-8(6-16)9(7-17)5-11(10)18-14(13)12-2-1-3-19-12/h1-5,18H
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n/an/a 118n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063524
PNG
(CHEMBL3398529)
Show SMILES Clc1c([nH]c2cc(C#N)c(cc12)C#N)-c1ccccc1
Show InChI InChI=1S/C16H8ClN3/c17-15-13-6-11(8-18)12(9-19)7-14(13)20-16(15)10-4-2-1-3-5-10/h1-7,20H
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n/an/a 121n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063519
PNG
(CHEMBL3398522)
Show SMILES COc1ccc(cc1)-c1c(Cl)c2cc(C#N)c(cc2n1C)C#N
Show InChI InChI=1S/C18H12ClN3O/c1-22-16-8-13(10-21)12(9-20)7-15(16)17(19)18(22)11-3-5-14(23-2)6-4-11/h3-8H,1-2H3
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n/an/a 129n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063520
PNG
(CHEMBL3398533)
Show SMILES Cn1c(c(Cl)c2cc(C#N)c(cc12)C#N)-c1ccccc1
Show InChI InChI=1S/C17H10ClN3/c1-21-15-8-13(10-20)12(9-19)7-14(15)16(18)17(21)11-5-3-2-4-6-11/h2-8H,1H3
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n/an/a 142n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063524
PNG
(CHEMBL3398529)
Show SMILES Clc1c([nH]c2cc(C#N)c(cc12)C#N)-c1ccccc1
Show InChI InChI=1S/C16H8ClN3/c17-15-13-6-11(8-18)12(9-19)7-14(13)20-16(15)10-4-2-1-3-5-10/h1-7,20H
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n/an/a 144n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM86776
PNG
(Phthalonitrile analogue, 4e)
Show SMILES N#Cc1ccc(OC\C=C\c2ccccc2)cc1C#N
Show InChI InChI=1S/C17H12N2O/c18-12-15-8-9-17(11-16(15)13-19)20-10-4-7-14-5-2-1-3-6-14/h1-9,11H,10H2/b7-4+
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n/an/a 399n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM86776
PNG
(Phthalonitrile analogue, 4e)
Show SMILES N#Cc1ccc(OC\C=C\c2ccccc2)cc1C#N
Show InChI InChI=1S/C17H12N2O/c18-12-15-8-9-17(11-16(15)13-19)20-10-4-7-14-5-2-1-3-6-14/h1-9,11H,10H2/b7-4+
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n/an/a 642n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063515
PNG
(CHEMBL3398526)
Show SMILES COc1ccc(cc1)-c1c(Br)c2cc(C#N)c(cc2n1O)C#N
Show InChI InChI=1S/C17H10BrN3O2/c1-23-13-4-2-10(3-5-13)17-16(18)14-6-11(8-19)12(9-20)7-15(14)21(17)22/h2-7,22H,1H3
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n/an/a 726n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063521
PNG
(CHEMBL3398532)
Show SMILES Clc1c([nH]c2cc(C#N)c(cc12)C#N)-c1cccs1
Show InChI InChI=1S/C14H6ClN3S/c15-13-10-4-8(6-16)9(7-17)5-11(10)18-14(13)12-2-1-3-19-12/h1-5,18H
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n/an/a 1.27E+3n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063515
PNG
(CHEMBL3398526)
Show SMILES COc1ccc(cc1)-c1c(Br)c2cc(C#N)c(cc2n1O)C#N
Show InChI InChI=1S/C17H10BrN3O2/c1-23-13-4-2-10(3-5-13)17-16(18)14-6-11(8-19)12(9-20)7-15(14)21(17)22/h2-7,22H,1H3
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n/an/a 1.52E+3n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063526
PNG
(CHEMBL3398527)
Show SMILES Cc1ccc(cc1)-c1c(Br)c2cc(C#N)c(cc2n1O)C#N
Show InChI InChI=1S/C17H10BrN3O/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21(17)22/h2-7,22H,1H3
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n/an/a 2.19E+3n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063526
PNG
(CHEMBL3398527)
Show SMILES Cc1ccc(cc1)-c1c(Br)c2cc(C#N)c(cc2n1O)C#N
Show InChI InChI=1S/C17H10BrN3O/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21(17)22/h2-7,22H,1H3
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n/an/a 2.86E+3n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063516
PNG
(CHEMBL3398525)
Show SMILES On1c(c(Br)c2cc(C#N)c(cc12)C#N)-c1ccccc1
Show InChI InChI=1S/C16H8BrN3O/c17-15-13-6-11(8-18)12(9-19)7-14(13)20(21)16(15)10-4-2-1-3-5-10/h1-7,21H
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n/an/a 3.48E+3n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50110725
PNG
(5-(hydroxymethyl)-3-(3-methylphenyl)-oxazolidin-2-...)
Show SMILES Cc1cccc(c1)N1CC(CO)OC1=O
Show InChI InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
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n/an/a 3.92E+3n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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n/an/a 4.12E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063516
PNG
(CHEMBL3398525)
Show SMILES On1c(c(Br)c2cc(C#N)c(cc12)C#N)-c1ccccc1
Show InChI InChI=1S/C16H8BrN3O/c17-15-13-6-11(8-18)12(9-19)7-14(13)20(21)16(15)10-4-2-1-3-5-10/h1-7,21H
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n/an/a 1.19E+4n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50349826
PNG
(SYRINGARESINOL)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1 |r|
Show InChI InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50443539
PNG
((+)-Syringaresinol Dimethyl Ether | (+)-Yangambin ...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1
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n/an/a 1.68E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50292291
PNG
((-)-pinoresinol | CHEMBL460862)
Show SMILES COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(OC)c1 |r|
Show InChI InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1
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n/an/a 1.87E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063518
PNG
(CHEMBL3398523)
Show SMILES Cc1ccc(cc1)-c1c(Cl)c2cc(C#N)c(cc2n1C)C#N
Show InChI InChI=1S/C18H12ClN3/c1-11-3-5-12(6-4-11)18-17(19)15-7-13(9-20)14(10-21)8-16(15)22(18)2/h3-8H,1-2H3
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n/an/a 1.94E+4n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50443538
PNG
(CHEMBL3088130)
Show SMILES COc1cc(ccc1O)[C@H]1Oc2ccc(cc2O[C@@H]1CO)C(O)=O |r|
Show InChI InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-14-7-10(17(20)21)3-5-12(14)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1
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n/an/a 1.96E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50443540
PNG
(CHEMBL1688937)
Show SMILES Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17-,18+/m0/s1
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n/an/a 2.19E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50443535
PNG
(CHEMBL3088127)
Show SMILES OC[C@@H]1Oc2cc(\C=C\C(O)=O)ccc2O[C@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C18H16O7/c19-9-16-18(11-3-4-12(20)13(21)8-11)25-14-5-1-10(2-6-17(22)23)7-15(14)24-16/h1-8,16,18-21H,9H2,(H,22,23)/b6-2+/t16-,18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50208822
PNG
((-)-3,3'-bisdemethylpinoresinol | CHEMBL227187)
Show SMILES Oc1ccc(cc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50443537
PNG
(CHEMBL3088129)
Show SMILES COc1cc(ccc1O)[C@H]1Oc2ccc(\C=C\C(O)=O)cc2O[C@@H]1CO |r|
Show InChI InChI=1S/C19H18O7/c1-24-15-9-12(4-5-13(15)21)19-17(10-20)25-16-8-11(3-7-18(22)23)2-6-14(16)26-19/h2-9,17,19-21H,10H2,1H3,(H,22,23)/b7-3+/t17-,19-/m1/s1
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Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50443536
PNG
(CHEMBL3088128)
Show SMILES COc1cc(ccc1O)[C@H]1Oc2ccc(CCCO)cc2O[C@@H]1CO |r|
Show InChI InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-17-9-12(3-2-8-20)4-7-15(17)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50443534
PNG
(CHEMBL3088126)
Show SMILES OC[C@@H]1Oc2cc(\C=C\C(O)=O)ccc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C18H16O7/c19-9-16-18(11-3-4-12(20)13(21)8-11)25-14-5-1-10(2-6-17(22)23)7-15(14)24-16/h1-8,16,18-21H,9H2,(H,22,23)/b6-2+/t16-,18+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry


J Nat Prod 76: 2080-7 (2013)


Article DOI: 10.1021/np400533h
BindingDB Entry DOI: 10.7270/Q23J3FFD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063519
PNG
(CHEMBL3398522)
Show SMILES COc1ccc(cc1)-c1c(Cl)c2cc(C#N)c(cc2n1C)C#N
Show InChI InChI=1S/C18H12ClN3O/c1-22-16-8-13(10-21)12(9-20)7-15(16)17(19)18(22)11-3-5-14(23-2)6-4-11/h3-8H,1-2H3
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Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063525
PNG
(CHEMBL3398528)
Show SMILES COc1ccc(cc1)-c1c(Br)c2cc(C#N)c(cc2n1OC)C#N
Show InChI InChI=1S/C18H12BrN3O2/c1-23-14-5-3-11(4-6-14)18-17(19)15-7-12(9-20)13(10-21)8-16(15)22(18)24-2/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063525
PNG
(CHEMBL3398528)
Show SMILES COc1ccc(cc1)-c1c(Br)c2cc(C#N)c(cc2n1OC)C#N
Show InChI InChI=1S/C18H12BrN3O2/c1-23-14-5-3-11(4-6-14)18-17(19)15-7-12(9-20)13(10-21)8-16(15)22(18)24-2/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063518
PNG
(CHEMBL3398523)
Show SMILES Cc1ccc(cc1)-c1c(Cl)c2cc(C#N)c(cc2n1C)C#N
Show InChI InChI=1S/C18H12ClN3/c1-11-3-5-12(6-4-11)18-17(19)15-7-13(9-20)14(10-21)8-16(15)22(18)2/h3-8H,1-2H3
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Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063520
PNG
(CHEMBL3398533)
Show SMILES Cn1c(c(Cl)c2cc(C#N)c(cc12)C#N)-c1ccccc1
Show InChI InChI=1S/C17H10ClN3/c1-21-15-8-13(10-20)12(9-19)7-14(15)16(18)17(21)11-5-3-2-4-6-11/h2-8H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063517
PNG
(CHEMBL3398524)
Show SMILES Cn1c(-c2cccs2)c(Cl)c2cc(C#N)c(cc12)C#N
Show InChI InChI=1S/C15H8ClN3S/c1-19-12-6-10(8-18)9(7-17)5-11(12)14(16)15(19)13-3-2-4-20-13/h2-6H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair