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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50047046   
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))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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3.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competition inhibition of recombinant human MAO-B pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Linew...


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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3.90n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Michaelis-Menten ...


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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360n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competition inhibition of recombinant human MAO-A pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Linew...


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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560n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A activity pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Michaeli...


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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n/an/a 3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145629
PNG
(CHEMBL3763837)
Show SMILES Clc1cccc(COc2ccc3sc(=O)oc3c2)c1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-2-9(6-10)8-17-11-4-5-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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n/an/a 4n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145631
PNG
(CHEMBL3763320)
Show SMILES Cc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C15H12O3S/c1-10-2-4-11(5-3-10)9-17-12-6-7-14-13(8-12)18-15(16)19-14/h2-8H,9H2,1H3
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n/an/a 5n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145632
PNG
(CHEMBL3763862)
Show SMILES O=c1oc2cc(OCCCc3ccccc3)ccc2s1
Show InChI InChI=1S/C16H14O3S/c17-16-19-14-11-13(8-9-15(14)20-16)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
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n/an/a 33n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350641
PNG
(CHEMBL342357)
Show SMILES O=C1NC(=O)c2cc(OCc3ccccc3)ccc12
Show InChI InChI=1S/C15H11NO3/c17-14-12-7-6-11(8-13(12)15(18)16-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
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n/an/a 43n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM19187
PNG
((2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl...)
Show SMILES C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
Show InChI InChI=1/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/s2
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n/an/a 48n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50409110
PNG
(CHEMBL145007)
Show SMILES O=c1oc2cc(OCc3ccccc3)ccc2s1
Show InChI InChI=1S/C14H10O3S/c15-14-17-12-8-11(6-7-13(12)18-14)16-9-10-4-2-1-3-5-10/h1-8H,9H2
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n/an/a 51n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145633
PNG
(CHEMBL3764407)
Show SMILES O=C1OCc2cc(OCc3ccccc3)ccc12
Show InChI InChI=1S/C15H12O3/c16-15-14-7-6-13(8-12(14)10-18-15)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
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n/an/a 62n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
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



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50334284
PNG
(5-Benzyloxyisatin | CHEMBL1642670)
Show SMILES O=C1Nc2ccc(OCc3ccccc3)cc2C1=O
Show InChI InChI=1S/C15H11NO3/c17-14-12-8-11(6-7-13(12)16-15(14)18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
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n/an/a 103n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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n/an/a 189n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145629
PNG
(CHEMBL3763837)
Show SMILES Clc1cccc(COc2ccc3sc(=O)oc3c2)c1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-2-9(6-10)8-17-11-4-5-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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n/an/a 424n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145631
PNG
(CHEMBL3763320)
Show SMILES Cc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C15H12O3S/c1-10-2-4-11(5-3-10)9-17-12-6-7-14-13(8-12)18-15(16)19-14/h2-8H,9H2,1H3
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n/an/a 2.55E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
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=1/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



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50350641
PNG
(CHEMBL342357)
Show SMILES O=C1NC(=O)c2cc(OCc3ccccc3)ccc12
Show InChI InChI=1S/C15H11NO3/c17-14-12-7-6-11(8-13(12)15(18)16-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
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n/an/a 4.17E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50334284
PNG
(5-Benzyloxyisatin | CHEMBL1642670)
Show SMILES O=C1Nc2ccc(OCc3ccccc3)cc2C1=O
Show InChI InChI=1S/C15H11NO3/c17-14-12-8-11(6-7-13(12)16-15(14)18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
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n/an/a 4.62E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50409110
PNG
(CHEMBL145007)
Show SMILES O=c1oc2cc(OCc3ccccc3)ccc2s1
Show InChI InChI=1S/C14H10O3S/c15-14-17-12-8-11(6-7-13(12)18-14)16-9-10-4-2-1-3-5-10/h1-8H,9H2
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n/an/a 5.14E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 9.57E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 9.77E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145632
PNG
(CHEMBL3763862)
Show SMILES O=c1oc2cc(OCCCc3ccccc3)ccc2s1
Show InChI InChI=1S/C16H14O3S/c17-16-19-14-11-13(8-9-15(14)20-16)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.13E+4n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145633
PNG
(CHEMBL3764407)
Show SMILES O=C1OCc2cc(OCc3ccccc3)ccc12
Show InChI InChI=1S/C15H12O3/c16-15-14-7-6-13(8-12(14)10-18-15)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.67E+4n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair