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USPatent US9051240

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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


(Rattus norvegicus (rat))
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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US Patent
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


(Rattus norvegicus (rat))
BDBM161094
PNG
(US9051240, (S)-(+)-2-[4-(2-Fluorobenzyloxy)-benzyl...)
Show SMILES C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O
Show InChI InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
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n/an/a 200n/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
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM161089
PNG
(US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N-met...)
Show SMILES CCCCOc1cccc(CCNCC(=O)NC)c1
Show InChI InChI=1S/C15H24N2O2/c1-3-4-10-19-14-7-5-6-13(11-14)8-9-17-12-15(18)16-2/h5-7,11,17H,3-4,8-10,12H2,1-2H3,(H,16,18)
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n/an/a 1.10E+5n/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
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM161090
PNG
(US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-d...)
Show SMILES CCCCOc1cccc(CCNCC(=O)N(C)C)c1
Show InChI InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3
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n/an/a 2.31E+5n/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
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM161091
PNG
(US9051240, 2-[2-(3-Butoxy-2,6-difluorophenyl)-ethy...)
Show SMILES CCCCOc1ccc(F)c(CCNCC(=O)N(C)C)c1F
Show InChI InChI=1S/C16H24F2N2O2/c1-4-5-10-22-14-7-6-13(17)12(16(14)18)8-9-19-11-15(21)20(2)3/h6-7,19H,4-5,8-11H2,1-3H3
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US Patent
n/an/a>3.00E+5n/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
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM161093
PNG
(US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-d...)
Show SMILES CCCCOc1cccc(CCNC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C17H28N2O2/c1-5-6-12-21-16-9-7-8-15(13-16)10-11-18-14(2)17(20)19(3)4/h7-9,13-14,18H,5-6,10-12H2,1-4H3
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US Patent
n/an/a>3.00E+5n/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
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM161092
PNG
(US9051240, 2-[2-(3-Butoxy-4-methoxyphenyl)-ethylam...)
Show SMILES CCCCOc1cc(CCNCC(=O)N(C)C)ccc1OC
Show InChI InChI=1S/C17H28N2O3/c1-5-6-11-22-16-12-14(7-8-15(16)21-4)9-10-18-13-17(20)19(2)3/h7-8,12,18H,5-6,9-11,13H2,1-4H3
PDB
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UniProtKB/SwissProt

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US Patent
n/an/a>3.00E+5n/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
* indicates data uncertainty>20%