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PubMed code 12127518

Compile data set for download or QSAR
Found 23 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))		BDBM50000090
PNG
(CHEMBL66729)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2nccs2)c(F)c1
Show InChI InChI=1S/C17H15F2N3O3S/c1-10(23)21-8-13-9-22(17(24)25-13)12-3-2-11(14(18)7-12)6-15(19)16-20-4-5-26-16/h2-7,13H,8-9H2,1H3,(H,21,23)/b15-6-/t13-/m0/s1
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n/an/a<9.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50000089
PNG
(CHEMBL69983)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2ccccc2)c(F)c1
Show InChI InChI=1S/C20H18BrFN2O3/c1-13(25)23-11-17-12-24(20(26)27-17)16-8-7-15(19(22)10-16)9-18(21)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,23,25)/b18-9-/t17-/m0/s1
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n/an/a<9.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116067
PNG
((Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 |r|
Show InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Mono aminoxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116058
PNG
(4-((Z)-2-{4-[(S)-5-(Acetylamino-methyl)-2-oxo-oxaz...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2c(C)oc[n+]2C)c(F)c1
Show InChI InChI=1S/C19H19BrFN3O4/c1-11-18(23(3)10-27-11)16(20)6-13-4-5-14(7-17(13)21)24-9-15(28-19(24)26)8-22-12(2)25/h4-7,10,15H,8-9H2,1-3H3/p+1/b16-6-/t15-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116059
PNG
(CHEMBL63456 | N-{(S)-3-[3-Fluoro-4-((E)-2-pyridin-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C\c2cccnc2)c(F)c1
Show InChI InChI=1S/C19H18FN3O3/c1-13(24)22-11-17-12-23(19(25)26-17)16-7-6-15(18(20)9-16)5-4-14-3-2-8-21-10-14/h2-10,17H,11-12H2,1H3,(H,22,24)/b5-4+/t17-/m0/s1
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n/an/a 5.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116051
PNG
(CHEMBL69528 | N-{(S)-3-[3-Fluoro-4-((Z)-2-fluoro-2...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2cccnc2)c(F)c1
Show InChI InChI=1S/C19H17F2N3O3/c1-12(25)23-10-16-11-24(19(26)27-16)15-5-4-13(18(21)8-15)7-17(20)14-3-2-6-22-9-14/h2-9,16H,10-11H2,1H3,(H,23,25)/b17-7-/t16-/m0/s1
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n/an/a 9.80E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116062
PNG
(CHEMBL67796 | N-{(S)-3-[4-((Z)-2-Bromo-2-pyridin-3...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2cccnc2)c(F)c1
Show InChI InChI=1S/C19H17BrFN3O3/c1-12(25)23-10-16-11-24(19(26)27-16)15-5-4-13(18(21)8-15)7-17(20)14-3-2-6-22-9-14/h2-9,16H,10-11H2,1H3,(H,23,25)/b17-7-/t16-/m0/s1
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n/an/a 1.21E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116070
PNG
(CHEMBL69609 | N-((S)-3-{4-[(Z)-2-Bromo-2-(3-hydrox...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2cccc(CO)c2)c(F)c1
Show InChI InChI=1S/C21H20BrFN2O4/c1-13(27)24-10-18-11-25(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)12-26/h2-9,18,26H,10-12H2,1H3,(H,24,27)/b19-8-/t18-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116052
PNG
(CHEMBL67288 | N-((S)-3-{4-[(Z)-2-Bromo-2-(4-cyano-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2ccc(cc2)C#N)c(F)c1
Show InChI InChI=1S/C21H17BrFN3O3/c1-13(27)25-11-18-12-26(21(28)29-18)17-7-6-16(20(23)9-17)8-19(22)15-4-2-14(10-24)3-5-15/h2-9,18H,11-12H2,1H3,(H,25,27)/b19-8-/t18-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116057
PNG
(CHEMBL67481 | N-((S)-3-{4-[(Z)-2-Bromo-2-(2-cyano-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2ccccc2C#N)c(F)c1
Show InChI InChI=1S/C21H17BrFN3O3/c1-13(27)25-11-17-12-26(21(28)29-17)16-7-6-14(20(23)9-16)8-19(22)18-5-3-2-4-15(18)10-24/h2-9,17H,11-12H2,1H3,(H,25,27)/b19-8-/t17-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116072
PNG
(CHEMBL68290 | N-((S)-3-{4-[(Z)-2-Bromo-2-(3-cyano-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C21H17BrFN3O3/c1-13(27)25-11-18-12-26(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)10-24/h2-9,18H,11-12H2,1H3,(H,25,27)/b19-8-/t18-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116071
PNG
(CHEMBL65595 | N-{(S)-3-[4-((Z)-2-Bromo-2-pyridin-4...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2ccncc2)c(F)c1
Show InChI InChI=1S/C19H17BrFN3O3/c1-12(25)23-10-16-11-24(19(26)27-16)15-3-2-14(18(21)9-15)8-17(20)13-4-6-22-7-5-13/h2-9,16H,10-11H2,1H3,(H,23,25)/b17-8-/t16-/m0/s1
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n/an/a 1.86E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116053
PNG
(CHEMBL66269 | N-((S)-3-{4-[(Z)-2-(5-Cyano-thiophen...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2csc(c2)C#N)c(F)c1
Show InChI InChI=1S/C19H15F2N3O3S/c1-11(25)23-8-15-9-24(19(26)27-15)14-3-2-12(18(21)6-14)5-17(20)13-4-16(7-22)28-10-13/h2-6,10,15H,8-9H2,1H3,(H,23,25)/b17-5-/t15-/m0/s1
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n/an/a 2.85E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116061
PNG
(CHEMBL68078 | N-((S)-3-{4-[(Z)-2-(3-Cyano-phenyl)-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2cccc(c2)C#N)c(F)c1
Show InChI InChI=1S/C21H17F2N3O3/c1-13(27)25-11-18-12-26(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)10-24/h2-9,18H,11-12H2,1H3,(H,25,27)/b19-8-/t18-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116068
PNG
(CHEMBL303675 | N-((S)-3-{4-[(E)-2-(5-Cyano-pyridin...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C\c2cncc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H17FN4O3/c1-13(26)24-11-18-12-25(20(27)28-18)17-5-4-16(19(21)7-17)3-2-14-6-15(8-22)10-23-9-14/h2-7,9-10,18H,11-12H2,1H3,(H,24,26)/b3-2+/t18-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116064
PNG
(CHEMBL66571 | N-((S)-3-{3-Fluoro-4-[(Z)-2-fluoro-2...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2nnn(C)n2)c(F)c1
Show InChI InChI=1S/C16H16F2N6O3/c1-9(25)19-7-12-8-24(16(26)27-12)11-4-3-10(13(17)6-11)5-14(18)15-20-22-23(2)21-15/h3-6,12H,7-8H2,1-2H3,(H,19,25)/b14-5-/t12-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116054
PNG
(CHEMBL67688 | N-((S)-3-{4-[(Z)-2-(3-Acetyl-phenyl)...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2cccc(c2)C(C)=O)c(F)c1
Show InChI InChI=1S/C22H20F2N2O4/c1-13(27)15-4-3-5-16(8-15)20(23)9-17-6-7-18(10-21(17)24)26-12-19(30-22(26)29)11-25-14(2)28/h3-10,19H,11-12H2,1-2H3,(H,25,28)/b20-9-/t19-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116066
PNG
(CHEMBL69166 | N-((S)-3-{4-[(Z)-2-(5-Cyano-pyridin-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2cncc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H16F2N4O3/c1-12(27)25-10-17-11-26(20(28)29-17)16-3-2-14(19(22)6-16)5-18(21)15-4-13(7-23)8-24-9-15/h2-6,8-9,17H,10-11H2,1H3,(H,25,27)/b18-5-/t17-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116063
PNG
(CHEMBL69975 | N-((S)-3-{4-[(Z)-2-Bromo-2-(5-cyano-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2cncc(c2)C#N)c(F)c1
Show InChI InChI=1S/C20H16BrFN4O3/c1-12(27)25-10-17-11-26(20(28)29-17)16-3-2-14(19(22)6-16)5-18(21)15-4-13(7-23)8-24-9-15/h2-6,8-9,17H,10-11H2,1H3,(H,25,27)/b18-5-/t17-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116055
PNG
(3-((Z)-2-{4-[(S)-5-(Acetylamino-methyl)-2-oxo-oxaz...)
Show SMILES COC(=O)c1cccc(c1)C(\Br)=C\c1ccc(cc1F)N1C[C@H](CNC(C)=O)OC1=O
Show InChI InChI=1S/C22H20BrFN2O5/c1-13(27)25-11-18-12-26(22(29)31-18)17-7-6-15(20(24)10-17)9-19(23)14-4-3-5-16(8-14)21(28)30-2/h3-10,18H,11-12H2,1-2H3,(H,25,27)/b19-9-/t18-/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116056
PNG
(CHEMBL428699 | N-((S)-3-{4-[(Z)-2-Bromo-2-(3-formy...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/Br)c2cccc(C=O)c2)c(F)c1
Show InChI InChI=1S/C21H18BrFN2O4/c1-13(27)24-10-18-11-25(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)12-26/h2-9,12,18H,10-11H2,1H3,(H,24,27)/b19-8-/t18-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116065
PNG
(CHEMBL308441 | N-((S)-3-{3-Fluoro-4-[(Z)-2-fluoro-...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2cccc(C=O)c2)c(F)c1
Show InChI InChI=1S/C21H18F2N2O4/c1-13(27)24-10-18-11-25(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)12-26/h2-9,12,18H,10-11H2,1H3,(H,24,27)/b19-8-/t18-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50116073
PNG
(CHEMBL68180 | N-{(S)-3-[3-Fluoro-4-((Z)-2-fluoro-2...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(\C=C(/F)c2cncnc2)c(F)c1
Show InChI InChI=1S/C18H16F2N4O3/c1-11(25)23-8-15-9-24(18(26)27-15)14-3-2-12(17(20)5-14)4-16(19)13-6-21-10-22-7-13/h2-7,10,15H,8-9H2,1H3,(H,23,25)/b16-4-/t15-/m0/s1
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n/an/a 4.75E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Monoamine oxidase B in rat primary hepatocytes

Bioorg Med Chem Lett 12: 2121-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XG9QFR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%