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BDBM19187 (2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide::CHEMBL396778::SAG::Safinamide::US9051240, (S)-(+)-2-[4-(3-Fluorobenzyloxy)-benzylamino]-propanamide

SMILES: [H][C@@](C)(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O

InChI Key: InChIKey=NEMGRZFTLSKBAP-LBPRGKRZSA-N

Data: 4 KI  16 IC50  1 Kd  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 19187   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
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=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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5.40n/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
3D
3D Structure (crystal)
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=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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17n/an/an/an/an/an/an/an/a



Dart NeuroScience, LLC

Curated by ChEMBL


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


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
3D
3D Structure (crystal)
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=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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450 -8.65n/an/an/an/an/a7.525



University of Pavia



Assay Description
MAO B activities were determined spectrophotometrically at 250 nm using benzylamine as substrate. Competitive Ki values were determined by measuring ...


J Med Chem 50: 5848-5852 (2007)


Article DOI: 10.1021/jm070677y
BindingDB Entry DOI: 10.7270/Q2DN43B4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(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=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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3.65E+5 -4.69n/an/an/an/an/a7.525



University of Pavia



Assay Description
MAO A activities were determined spectrophotometrically at 316 nm using kynuramine as substrate. Competitive Ki values were determined by measuring i...


J Med Chem 50: 5848-5852 (2007)


Article DOI: 10.1021/jm070677y
BindingDB Entry DOI: 10.7270/Q2DN43B4
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=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 9n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human brain MAO-B using [14C]-phenylethylamine substrate after 20 mins


J Med Chem 57: 6679-703 (2014)


Article DOI: 10.1021/jm500729a
BindingDB Entry DOI: 10.7270/Q2HT2R0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine oxidase


(Rattus norvegicus (rat))
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=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 5.80E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAO-A using [14C]-5- hydroxytryptamine creatinine disulphate substrate after 30 mins


J Med Chem 57: 6679-703 (2014)


Article DOI: 10.1021/jm500729a
BindingDB Entry DOI: 10.7270/Q2HT2R0D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(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=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 4.50E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human brain MAO-A using [14C]-5- hydroxytryptamine creatinine disulphate substrate after 30 mins


J Med Chem 57: 6679-703 (2014)


Article DOI: 10.1021/jm500729a
BindingDB Entry DOI: 10.7270/Q2HT2R0D
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
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=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 18n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate


J Med Chem 57: 6679-703 (2014)


Article DOI: 10.1021/jm500729a
BindingDB Entry DOI: 10.7270/Q2HT2R0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=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 6n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as...


Eur J Med Chem 130: 365-378 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.059
BindingDB Entry DOI: 10.7270/Q2K076J6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=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/an/an/a 1.50E+4n/an/an/an/a



Dart NeuroScience, LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble MAO-B assessed as thermal shift after 20 mins by SYPRO orange staining-based fluorescence assay


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
3D
3D Structure (crystal)
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=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/an/a 187n/an/an/an/an/a



Dart NeuroScience, LLC

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant microsomal MAO-B by ITC


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
3D
3D Structure (crystal)
Monoamine oxidase


(Rattus norvegicus (rat))
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=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 5.80E+5n/an/an/an/an/an/a



University of Bari

Curated by ChEMBL


Assay Description
Inhibition of rat brain mitochondria MAOA by radioenzymatic assay


J Med Chem 50: 4909-16 (2007)


Article DOI: 10.1021/jm070725e
BindingDB Entry DOI: 10.7270/Q2J9663S
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
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=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 98n/an/an/an/an/an/a



University of Bari

Curated by ChEMBL


Assay Description
Inhibition of rat brain mitochondria MAOB by radioenzymatic assay


J Med Chem 50: 4909-16 (2007)


Article DOI: 10.1021/jm070725e
BindingDB Entry DOI: 10.7270/Q2J9663S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(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=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>1.00E+5n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
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=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 112n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=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



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))
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=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 80n/an/an/an/an/an/a



GVK Biosciences Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MAOB


Eur J Med Chem 44: 3584-90 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.031
BindingDB Entry DOI: 10.7270/Q2Z60P4F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
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=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 98n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat brain MAO-B using [14C]-phenylethylamine substrate after 20 mins


J Med Chem 57: 6679-703 (2014)


Article DOI: 10.1021/jm500729a
BindingDB Entry DOI: 10.7270/Q2HT2R0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type 9 subunit alpha


(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=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 3.30E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tetrodotoxin-sensitive Na+ channel at -50 mV membrane holding potential by patch-clamp electrophysiology


J Med Chem 53: 3756-71 (2010)


Article DOI: 10.1021/jm100185c
BindingDB Entry DOI: 10.7270/Q24Q7V4W
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(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=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 1.00E+5n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tetrodotoxin-sensitive Na+ channel by patch-clamp electrophysiology


J Med Chem 53: 3756-71 (2010)


Article DOI: 10.1021/jm100185c
BindingDB Entry DOI: 10.7270/Q24Q7V4W
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
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=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 100n/an/an/an/a7.4n/a



Newron Pharmaceuticals S.P.A.

US Patent


Assay Description
The enzyme activity was assessed with a radioenzymatic assay using the substrate 14C-phenylethylamine (PEA) specific for MAO-B.The mitochondrial pell...


US Patent US9051240 (2015)


BindingDB Entry DOI: 10.7270/Q2KK99J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=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 5.20n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate


J Med Chem 57: 6679-703 (2014)


Article DOI: 10.1021/jm500729a
BindingDB Entry DOI: 10.7270/Q2HT2R0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)