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Compile Data Set for Download or QSAR

Found 188 hits with Last Name = 'cassels' and Initial = 'bk'   
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))
BDBM50213678
PNG
((S)-2-amino-1-(4-butylthiophenyl)-propane | CHEMBL...)
Show SMILES CCCCSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C13H21NS/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50213677
PNG
((S)-2-amino-1-(4-propylthiophenyl)-propane | CHEMB...)
Show SMILES CCCSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C12H19NS/c1-3-8-14-12-6-4-11(5-7-12)9-10(2)13/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50307362
PNG
((+/-)-2-(4'-Benzyloxyphenyl)thiomorpholine | CHEMB...)
Show SMILES C(Oc1ccc(cc1)C1CNCCS1)c1ccccc1
Show InChI InChI=1S/C17H19NOS/c1-2-4-14(5-3-1)13-19-16-8-6-15(7-9-16)17-12-18-10-11-20-17/h1-9,17-18H,10-13H2
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38n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50307363
PNG
((+/-)-2-(4'-Benzyloxyphenyl)thiomorpholin-5-one | ...)
Show SMILES O=C1CSC(CN1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C17H17NO2S/c19-17-12-21-16(10-18-17)14-6-8-15(9-7-14)20-11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,19)
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48n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50213676
PNG
((S)-2-amino-1-(4-ethylthiophenyl)-propane | CHEMBL...)
Show SMILES CCSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C11H17NS/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3/t9-/m0/s1
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54n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAOA


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50307367
PNG
((+/-)-2-(4'-Butoxyphenyl)thiomorpholine | CHEMBL59...)
Show SMILES CCCCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C14H21NOS/c1-2-3-9-16-13-6-4-12(5-7-13)14-11-15-8-10-17-14/h4-7,14-15H,2-3,8-11H2,1H3
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68n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307363
PNG
((+/-)-2-(4'-Benzyloxyphenyl)thiomorpholin-5-one | ...)
Show SMILES O=C1CSC(CN1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C17H17NO2S/c19-17-12-21-16(10-18-17)14-6-8-15(9-7-14)20-11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,19)
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74n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50213676
PNG
((S)-2-amino-1-(4-ethylthiophenyl)-propane | CHEMBL...)
Show SMILES CCSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C11H17NS/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3/t9-/m0/s1
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75n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50213677
PNG
((S)-2-amino-1-(4-propylthiophenyl)-propane | CHEMB...)
Show SMILES CCCSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C12H19NS/c1-3-8-14-12-6-4-11(5-7-12)9-10(2)13/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1
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115n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAOA


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276773
PNG
(1-(4-propoxyphenyl)propan-2-amine | CHEMBL455991)
Show SMILES CCCOc1ccc(CC(C)N)cc1
Show InChI InChI=1S/C12H19NO/c1-3-8-14-12-6-4-11(5-7-12)9-10(2)13/h4-7,10H,3,8-9,13H2,1-2H3
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130n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307362
PNG
((+/-)-2-(4'-Benzyloxyphenyl)thiomorpholine | CHEMB...)
Show SMILES C(Oc1ccc(cc1)C1CNCCS1)c1ccccc1
Show InChI InChI=1S/C17H19NOS/c1-2-4-14(5-3-1)13-19-16-8-6-15(7-9-16)17-12-18-10-11-20-17/h1-9,17-18H,10-13H2
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130n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50307366
PNG
((+/-)-2-(4'-Propoxyphenyl)thiomorpholine | CHEMBL6...)
Show SMILES CCCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C13H19NOS/c1-2-8-15-12-5-3-11(4-6-12)13-10-14-7-9-16-13/h3-6,13-14H,2,7-10H2,1H3
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130n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50213675
PNG
((S)-2-amino-1-(4-methylthiophenyl)-propane | CHEMB...)
Show SMILES CSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m0/s1
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133n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307364
PNG
((+/-)-2-(4'-Butoxyphenyl)thiomorpholin-5-one | CHE...)
Show SMILES CCCCOc1ccc(cc1)C1CNC(=O)CS1
Show InChI InChI=1S/C14H19NO2S/c1-2-3-8-17-12-6-4-11(5-7-12)13-9-15-14(16)10-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)
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160n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276190
PNG
((6-Methoxy-2-naphthyl)-2-aminopropane | CHEMBL4434...)
Show SMILES COc1ccc2cc(CC(C)N)ccc2c1
Show InChI InChI=1S/C14H17NO/c1-10(15)7-11-3-4-13-9-14(16-2)6-5-12(13)8-11/h3-6,8-10H,7,15H2,1-2H3
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180n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50005270
PNG
(1-(4-ethoxyphenyl)propan-2-amine | 2-(4-Ethoxy-phe...)
Show SMILES CCOc1ccc(CC(C)N)cc1
Show InChI InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3
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220n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50213675
PNG
((S)-2-amino-1-(4-methylthiophenyl)-propane | CHEMB...)
Show SMILES CSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m0/s1
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245n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAOA


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50063544
PNG
(1-(6-(methylthio)naphthalen-2-yl)propan-2-amine | ...)
Show SMILES CSc1ccc(CC(C)N)cc1
Show InChI InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
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250n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50024209
PNG
((+/-)2-(4-Methoxy-phenyl)-1-methyl-ethylamine | (-...)
Show SMILES COc1ccc(CC(C)N)cc1
Show InChI InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
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250n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307367
PNG
((+/-)-2-(4'-Butoxyphenyl)thiomorpholine | CHEMBL59...)
Show SMILES CCCCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C14H21NOS/c1-2-3-9-16-13-6-4-12(5-7-13)14-11-15-8-10-17-14/h4-7,14-15H,2-3,8-11H2,1H3
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270n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276774
PNG
(1-(4-butoxyphenyl)propan-2-amine | CHEMBL456012)
Show SMILES CCCCOc1ccc(CC(C)N)cc1
Show InChI InChI=1S/C13H21NO/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3
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320n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50213678
PNG
((S)-2-amino-1-(4-butylthiophenyl)-propane | CHEMBL...)
Show SMILES CCCCSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C13H21NS/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m0/s1
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392n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAOA


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276189
PNG
(1-(2-Naphthyl)-2-aminopropane | CHEMBL471839)
Show SMILES CC(N)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C13H15N/c1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11/h2-7,9-10H,8,14H2,1H3
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420n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276191
PNG
((6-Ethoxy-2-naphthyl)-2-aminopropane | CHEMBL45096...)
Show SMILES CCOc1ccc2cc(CC(C)N)ccc2c1
Show InChI InChI=1S/C15H19NO/c1-3-17-15-7-6-13-9-12(8-11(2)16)4-5-14(13)10-15/h4-7,9-11H,3,8,16H2,1-2H3
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450n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50307364
PNG
((+/-)-2-(4'-Butoxyphenyl)thiomorpholin-5-one | CHE...)
Show SMILES CCCCOc1ccc(cc1)C1CNC(=O)CS1
Show InChI InChI=1S/C14H19NO2S/c1-2-3-8-17-12-6-4-11(5-7-12)13-9-15-14(16)10-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)
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460n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276718
PNG
((6-methylthio-2-naphthyl)isopropylamine | CHEMBL45...)
Show SMILES CSc1ccc2cc(CC(C)N)ccc2c1
Show InChI InChI=1S/C14H17NS/c1-10(15)7-11-3-4-13-9-14(16-2)6-5-12(13)8-11/h3-6,8-10H,7,15H2,1-2H3
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500n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276192
PNG
((6-Propoxy-2-naphthyl)-2-aminopropane | CHEMBL4718...)
Show SMILES CCCOc1ccc2cc(CC(C)N)ccc2c1
Show InChI InChI=1S/C16H21NO/c1-3-8-18-16-7-6-14-10-13(9-12(2)17)4-5-15(14)11-16/h4-7,10-12H,3,8-9,17H2,1-2H3
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680n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50276775
PNG
(1-(4-(benzyloxy)phenyl)propan-2-amine | CHEMBL4560...)
Show SMILES CC(N)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C16H19NO/c1-13(17)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13H,11-12,17H2,1H3
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710n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50209213
PNG
((S)-9-Hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6...)
Show SMILES COc1cc-2c(C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c-24)cc1O
Show InChI InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
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910n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in SH-EP1 cells


Bioorg Med Chem 15: 3368-72 (2007)


Article DOI: 10.1016/j.bmc.2007.03.023
BindingDB Entry DOI: 10.7270/Q2G73DDV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50209215
PNG
(CHEMBL225851 | predicentrine methiodide)
Show SMILES COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(O)c(OC)c4-c2cc1OC
Show InChI InChI=1S/C21H25NO4/c1-22(2)7-6-12-9-16(23)21(26-5)20-14-11-18(25-4)17(24-3)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
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970n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in SH-EP1 cells


Bioorg Med Chem 15: 3368-72 (2007)


Article DOI: 10.1016/j.bmc.2007.03.023
BindingDB Entry DOI: 10.7270/Q2G73DDV
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307366
PNG
((+/-)-2-(4'-Propoxyphenyl)thiomorpholine | CHEMBL6...)
Show SMILES CCCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C13H19NOS/c1-2-8-15-12-5-3-11(4-6-12)13-10-14-7-9-16-13/h3-6,13-14H,2,7-10H2,1H3
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980n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307368
PNG
((+/-)-2-(4'-Propoxyphenyl)thiomorpholin-5-one | CH...)
Show SMILES CCCOc1ccc(cc1)C1CNC(=O)CS1
Show InChI InChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)12-8-14-13(15)9-17-12/h3-6,12H,2,7-9H2,1H3,(H,14,15)
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1.49E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276716
PNG
((6-Butoxy-2-naphthyl)-2-aminopropane | CHEMBL44788...)
Show SMILES CCCCOc1ccc2cc(CC(C)N)ccc2c1
Show InChI InChI=1S/C17H23NO/c1-3-4-9-19-17-8-7-15-11-14(10-13(2)18)5-6-16(15)12-17/h5-8,11-13H,3-4,9-10,18H2,1-2H3
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1.53E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50307370
PNG
((+/-)-2-(4'-Ethoxyphenyl)thiomorpholine | CHEMBL59...)
Show SMILES CCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C12H17NOS/c1-2-14-11-5-3-10(4-6-11)12-9-13-7-8-15-12/h3-6,12-13H,2,7-9H2,1H3
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2.10E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307370
PNG
((+/-)-2-(4'-Ethoxyphenyl)thiomorpholine | CHEMBL59...)
Show SMILES CCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C12H17NOS/c1-2-14-11-5-3-10(4-6-11)12-9-13-7-8-15-12/h3-6,12-13H,2,7-9H2,1H3
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2.17E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50307370
PNG
((+/-)-2-(4'-Ethoxyphenyl)thiomorpholine | CHEMBL59...)
Show SMILES CCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C12H17NOS/c1-2-14-11-5-3-10(4-6-11)12-9-13-7-8-15-12/h3-6,12-13H,2,7-9H2,1H3
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2.17E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307369
PNG
((+/-)-2-Phenylthiomorpholine | CHEMBL608438)
Show SMILES C1CSC(CN1)c1ccccc1
Show InChI InChI=1S/C10H13NS/c1-2-4-9(5-3-1)10-8-11-6-7-12-10/h1-5,10-11H,6-8H2
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2.23E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50307368
PNG
((+/-)-2-(4'-Propoxyphenyl)thiomorpholin-5-one | CH...)
Show SMILES CCCOc1ccc(cc1)C1CNC(=O)CS1
Show InChI InChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)12-8-14-13(15)9-17-12/h3-6,12H,2,7-9H2,1H3,(H,14,15)
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2.40E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50209214
PNG
(CHEMBL388341 | boldine methiodide)
Show SMILES COc1cc-2c(C[C@H]3c4c(CC[N+]3(C)C)cc(O)c(OC)c-24)cc1O
Show InChI InChI=1S/C20H23NO4/c1-21(2)6-5-11-8-16(23)20(25-4)19-13-10-17(24-3)15(22)9-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1/t14-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in SH-EP1 cells


Bioorg Med Chem 15: 3368-72 (2007)


Article DOI: 10.1016/j.bmc.2007.03.023
BindingDB Entry DOI: 10.7270/Q2G73DDV
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50307367
PNG
((+/-)-2-(4'-Butoxyphenyl)thiomorpholine | CHEMBL59...)
Show SMILES CCCCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C14H21NOS/c1-2-3-9-16-13-6-4-12(5-7-13)14-11-15-8-10-17-14/h4-7,14-15H,2-3,8-11H2,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA by spectrophotometrically


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50276717
PNG
((6-Benzyloxy-2-naphthyl)-2-aminopropane | CHEMBL45...)
Show SMILES CC(N)Cc1ccc2cc(OCc3ccccc3)ccc2c1
Show InChI InChI=1S/C20H21NO/c1-15(21)11-17-7-8-19-13-20(10-9-18(19)12-17)22-14-16-5-3-2-4-6-16/h2-10,12-13,15H,11,14,21H2,1H3
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2.56E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50202318
PNG
((+)-boldine | (S)-(+)-Boldine | (S)-1,10-dimethoxy...)
Show SMILES COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O |r|
Show InChI InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in SH-EP1 cells


Bioorg Med Chem 15: 3368-72 (2007)


Article DOI: 10.1016/j.bmc.2007.03.023
BindingDB Entry DOI: 10.7270/Q2G73DDV
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307371
PNG
((+/-)-2-(4'-Ethoxyphenyl)thiomorpholin-5-one | CHE...)
Show SMILES CCOc1ccc(cc1)C1CNC(=O)CS1
Show InChI InChI=1S/C12H15NO2S/c1-2-15-10-5-3-9(4-6-10)11-7-13-12(14)8-16-11/h3-6,11H,2,7-8H2,1H3,(H,13,14)
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3.40E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276775
PNG
(1-(4-(benzyloxy)phenyl)propan-2-amine | CHEMBL4560...)
Show SMILES CC(N)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C16H19NO/c1-13(17)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13H,11-12,17H2,1H3
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3.42E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50307366
PNG
((+/-)-2-(4'-Propoxyphenyl)thiomorpholine | CHEMBL6...)
Show SMILES CCCOc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C13H19NOS/c1-2-8-15-12-5-3-11(4-6-12)13-10-14-7-9-16-13/h3-6,13-14H,2,7-10H2,1H3
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3.69E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276717
PNG
((6-Benzyloxy-2-naphthyl)-2-aminopropane | CHEMBL45...)
Show SMILES CC(N)Cc1ccc2cc(OCc3ccccc3)ccc2c1
Show InChI InChI=1S/C20H21NO/c1-15(21)11-17-7-8-19-13-20(10-9-18(19)12-17)22-14-16-5-3-2-4-6-16/h2-10,12-13,15H,11,14,21H2,1H3
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3.78E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50307365
PNG
((+/-)-2-(4'-Methoxyphenyl)thiomorpholine | CHEMBL5...)
Show SMILES COc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C11H15NOS/c1-13-10-4-2-9(3-5-10)11-8-12-6-7-14-11/h2-5,11-12H,6-8H2,1H3
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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3.85E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOB in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50213678
PNG
((S)-2-amino-1-(4-butylthiophenyl)-propane | CHEMBL...)
Show SMILES CCCCSc1ccc(C[C@H](C)N)cc1
Show InChI InChI=1S/C13H21NS/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
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PubMed
4.58E+3n/an/an/an/an/an/an/an/a



University of Santiago de Chile

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB expressed in Pichia pastoris


Bioorg Med Chem 15: 5198-206 (2007)


Article DOI: 10.1016/j.bmc.2007.05.021
BindingDB Entry DOI: 10.7270/Q2DN44RX
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50276188
PNG
(1-(1-Naphthyl)-2-aminopropane | CHEMBL471838)
Show SMILES CC(N)Cc1cccc2ccccc12
Show InChI InChI=1S/C13H15N/c1-10(14)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9,14H2,1H3
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PubMed
5.63E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondria


Bioorg Med Chem 17: 2452-60 (2009)


Article DOI: 10.1016/j.bmc.2009.01.074
BindingDB Entry DOI: 10.7270/Q2KW5GZ3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50307365
PNG
((+/-)-2-(4'-Methoxyphenyl)thiomorpholine | CHEMBL5...)
Show SMILES COc1ccc(cc1)C1CNCCS1
Show InChI InChI=1S/C11H15NOS/c1-13-10-4-2-9(3-5-10)11-8-12-6-7-14-11/h2-5,11-12H,6-8H2,1H3
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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PC sid
UniChem

Patents

Article
PubMed
6.39E+3n/an/an/an/an/an/an/an/a



University of Chile

Curated by ChEMBL


Assay Description
Inhibition of MAOA in rat brain mitochondrial suspension


Bioorg Med Chem 18: 1388-95 (2010)


Article DOI: 10.1016/j.bmc.2010.01.029
BindingDB Entry DOI: 10.7270/Q2T72JD7
More data for this
Ligand-Target Pair
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