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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Amine oxidase [flavin-containing] B' and Ligand = 'BDBM50037429'   
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))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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70n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOB


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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81n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin)


Bioorg Med Chem 21: 7435-52 (2013)


Article DOI: 10.1016/j.bmc.2013.09.044
BindingDB Entry DOI: 10.7270/Q2TT4TWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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86n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pastoris


Bioorg Med Chem Lett 19: 2509-13 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.030
BindingDB Entry DOI: 10.7270/Q2C53KQB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Mus musculus)
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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100n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain MAOB


Bioorg Med Chem 17: 7523-30 (2009)


Article DOI: 10.1016/j.bmc.2009.09.019
BindingDB Entry DOI: 10.7270/Q2BK1CDW
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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210n/an/an/an/an/an/an/an/a



Dart NeuroScience, LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins b...


Bioorg Med Chem 23: 770-8 (2015)


Article DOI: 10.1016/j.bmc.2014.12.063
BindingDB Entry DOI: 10.7270/Q2J38V8K
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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235n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of MAOB in human liver mitochondria


J Med Chem 56: 1247-61 (2013)


Article DOI: 10.1021/jm301686s
BindingDB Entry DOI: 10.7270/Q2SB472H
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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n/an/a 18n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B


Bioorg Med Chem 21: 7435-52 (2013)


Article DOI: 10.1016/j.bmc.2013.09.044
BindingDB Entry DOI: 10.7270/Q2TT4TWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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n/an/a 18n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to sub...


J Med Chem 56: 4580-96 (2013)


Article DOI: 10.1021/jm400336x
BindingDB Entry DOI: 10.7270/Q29C71BR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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n/an/a 18n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins follow...


Bioorg Med Chem 27: 1195-1210 (2019)


Article DOI: 10.1016/j.bmc.2019.02.004
BindingDB Entry DOI: 10.7270/Q2ZS312P
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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n/an/a 39n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrat...


J Med Chem 56: 4580-96 (2013)


Article DOI: 10.1021/jm400336x
BindingDB Entry DOI: 10.7270/Q29C71BR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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n/an/a 588n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of human MAOB after 1 hr by luminescence assay


J Med Chem 56: 1247-61 (2013)


Article DOI: 10.1021/jm301686s
BindingDB Entry DOI: 10.7270/Q2SB472H
More data for this
Ligand-Target Pair