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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50001005   
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] A


(Homo sapiens (Human))
BDBM50359639
PNG
(CHEMBL1928855)
Show SMILES CC1=C(C)C(=O)c2cc(C)ccc2C1=O |c:1|
Show InChI InChI=1S/C13H12O2/c1-7-4-5-10-11(6-7)13(15)9(3)8(2)12(10)14/h4-6H,1-3H3
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3.00E+3n/an/an/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of human gastrointestinal mitochondria MAO-A using 1-methyl-4-(1-methylpyrrol-2-yl)-1,2,3,6-tetrahydropyridine as substrate after 30 mins ...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50359639
PNG
(CHEMBL1928855)
Show SMILES CC1=C(C)C(=O)c2cc(C)ccc2C1=O |c:1|
Show InChI InChI=1S/C13H12O2/c1-7-4-5-10-11(6-7)13(15)9(3)8(2)12(10)14/h4-6H,1-3H3
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6.00E+3n/an/an/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of human liver mitochondria MAO-B using 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine as substrate after 15 mins by spectrophotometric anal...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1 |c:2,6|
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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9.62E+3n/an/an/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Competitive inhibition of human brain mitochondria MAO-A using kynuramine as substrate by Lineweaver-Burk analysis


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1 |c:2,6|
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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2.03E+4n/an/an/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human brain mitochondria MAO-B using kynuramine as substrate by Lineweaver-Burk analysis


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
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 [H][C@@](C)(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C |(17.73,-40.24,;19.06,-41.01,;19.06,-42.55,;20.39,-40.24,;20.4,-38.7,;21.73,-37.93,;23.06,-38.69,;24.39,-37.91,;25.73,-38.69,;27.06,-37.93,;28.39,-38.69,;28.39,-40.23,;27.06,-41,;25.73,-40.23,;24.39,-41.01,;23.06,-40.24,;21.73,-41.01,;29.73,-41,;29.73,-42.54,;31.06,-40.23,)|
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 70n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 79n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectroscopy


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
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



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50267489
PNG
(CHEMBL4101770)
Show SMILES O=C1C=CC(=O)C(OCc2ccccc2)=C1 |c:2,15|
Show InChI InChI=1S/C13H10O3/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
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n/an/a 3.69E+3n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
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



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1 |c:2,6|
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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n/an/a 4.82E+3n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM24781
PNG
(2-phenyl-1,4-benzoquinone, 10 | 2-phenylcyclohexa-...)
Show SMILES O=C1C=CC(=O)C(=C1)c1ccccc1 |c:2,6|
Show InChI InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
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n/an/a 5.03E+3n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50267488
PNG
(CHEMBL4100724)
Show SMILES O=C1C=CC(=O)C(Cc2ccccc2)=C1 |c:2,14|
Show InChI InChI=1S/C13H10O2/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
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n/an/a 5.37E+3n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50267490
PNG
(CHEMBL4091051)
Show SMILES O=C1C=CC(=O)C(=C1)C1CCCC1 |c:2,6|
Show InChI InChI=1S/C11H12O2/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8H,1-4H2
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n/an/a 5.84E+3n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM24781
PNG
(2-phenyl-1,4-benzoquinone, 10 | 2-phenylcyclohexa-...)
Show SMILES O=C1C=CC(=O)C(=C1)c1ccccc1 |c:2,6|
Show InChI InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
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n/an/a 7.87E+3n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1 |c:2,6|
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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n/an/a 1.02E+4n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50172756
PNG
(Benzyl-methyl-prop-2-ynyl-amine | CHEMBL673 | Euto...)
Show SMILES CN(CC#C)Cc1ccccc1
Show InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectroscopy


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50267489
PNG
(CHEMBL4101770)
Show SMILES O=C1C=CC(=O)C(OCc2ccccc2)=C1 |c:2,15|
Show InChI InChI=1S/C13H10O3/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
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n/an/a 1.32E+4n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50267490
PNG
(CHEMBL4091051)
Show SMILES O=C1C=CC(=O)C(=C1)C1CCCC1 |c:2,6|
Show InChI InChI=1S/C11H12O2/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8H,1-4H2
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n/an/a 1.78E+4n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50267488
PNG
(CHEMBL4100724)
Show SMILES O=C1C=CC(=O)C(Cc2ccccc2)=C1 |c:2,14|
Show InChI InChI=1S/C13H10O2/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
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PubMed
n/an/a 2.32E+4n/an/an/an/an/an/a



Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...


Eur J Med Chem 135: 196-203 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.055
BindingDB Entry DOI: 10.7270/Q2MW2KM1
More data for this
Ligand-Target Pair