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Compile Data Set for Download or QSAR

Found 76 hits from AstraZeneca Discovery   
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] A


(Homo sapiens (Human))
BDBM50159379
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES Fc1cn(C[C@H]2CN(C(=O)O2)c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)nn1
Show InChI InChI=1S/C17H16F2N4O4S/c18-15-7-12(1-2-14(15)11-3-5-28(25,26)6-4-11)23-9-13(27-17(23)24)8-22-10-16(19)20-21-22/h1-3,7,10,13H,4-6,8-9H2/t13-/m0/s1
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500n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220018
PNG
((5R)-3-[4-(6-acetylpyridin-3-yl)-3-fluorophenyl]-5...)
Show SMILES CC(=O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C19H16FN5O3/c1-12(26)18-5-2-13(9-21-18)16-4-3-14(8-17(16)20)25-11-15(28-19(25)27)10-24-7-6-22-23-24/h2-9,15H,10-11H2,1H3/t15-/m0/s1
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700n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159388
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES Fc1cnnn1C[C@H]1CN(C(=O)O1)c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
Show InChI InChI=1S/C17H16F2N4O4S/c18-15-7-12(1-2-14(15)11-3-5-28(25,26)6-4-11)22-9-13(27-17(22)24)10-23-16(19)8-20-21-23/h1-3,7-8,13H,4-6,9-10H2/t13-/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220036
PNG
((5R)-3-{3-fluoro-4-[6-(methoxymethyl)pyridin-3-yl]...)
Show SMILES COCc1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C19H18FN5O3/c1-27-12-14-3-2-13(9-21-14)17-5-4-15(8-18(17)20)25-11-16(28-19(25)26)10-24-7-6-22-23-24/h2-9,16H,10-12H2,1H3/t16-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220028
PNG
((5R)-3-(3-fluoro-4-{6-[(1S)-1-methoxyethyl]pyridin...)
Show SMILES CO[C@@H](C)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C20H20FN5O3/c1-13(28-2)19-6-3-14(10-22-19)17-5-4-15(9-18(17)21)26-12-16(29-20(26)27)11-25-8-7-23-24-25/h3-10,13,16H,11-12H2,1-2H3/t13-,16-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220033
PNG
((5R)-3-(3-fluoro-4-{6-[(1R)-1-methoxyethyl]pyridin...)
Show SMILES CO[C@H](C)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C20H20FN5O3/c1-13(28-2)19-6-3-14(10-22-19)17-5-4-15(9-18(17)21)26-12-16(29-20(26)27)11-25-8-7-23-24-25/h3-10,13,16H,11-12H2,1-2H3/t13-,16+/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159382
PNG
((R)-5-(4-Chloro-[1,2,3]triazol-1-ylmethyl)-3-[4-(1...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(Cl)nn2)OC1=O
Show InChI InChI=1S/C17H16ClFN4O4S/c18-16-10-22(21-20-16)8-13-9-23(17(24)27-13)12-1-2-14(15(19)7-12)11-3-5-28(25,26)6-4-11/h1-3,7,10,13H,4-6,8-9H2/t13-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159372
PNG
(1-{(R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(C=O)nn2)OC1=O
Show InChI InChI=1S/C18H17FN4O5S/c19-17-7-14(1-2-16(17)12-3-5-29(26,27)6-4-12)23-10-15(28-18(23)25)9-22-8-13(11-24)20-21-22/h1-3,7-8,11,15H,4-6,9-10H2/t15-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159385
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C17H17FN4O4S/c18-16-9-13(1-2-15(16)12-3-7-27(24,25)8-4-12)22-11-14(26-17(22)23)10-21-6-5-19-20-21/h1-3,5-6,9,14H,4,7-8,10-11H2/t14-/m0/s1
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3.40E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159370
PNG
(1-{(R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*...)
Show SMILES CC(C)(C)OC(=O)c1cn(C[C@H]2CN(C(=O)O2)c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)nn1
Show InChI InChI=1S/C22H25FN4O6S/c1-22(2,3)33-20(28)19-13-26(25-24-19)11-16-12-27(21(29)32-16)15-4-5-17(18(23)10-15)14-6-8-34(30,31)9-7-14/h4-6,10,13,16H,7-9,11-12H2,1-3H3/t16-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220029
PNG
((5R)-3-(3-fluoro-4-{6-[(1R)-1-hydroxyethyl]pyridin...)
Show SMILES C[C@@H](O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C19H18FN5O3/c1-12(26)18-5-2-13(9-21-18)16-4-3-14(8-17(16)20)25-11-15(28-19(25)27)10-24-7-6-22-23-24/h2-9,12,15,26H,10-11H2,1H3/t12-,15+/m1/s1
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4.30E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220034
PNG
((5R)-3-{4-[6-(azetidin-3-ylcarbonyl)pyridin-3-yl]-...)
Show SMILES Fc1cc(ccc1-c1ccc(nc1)C(=O)C1CNC1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C21H19FN6O3/c22-18-7-15(28-12-16(31-21(28)30)11-27-6-5-25-26-27)2-3-17(18)13-1-4-19(24-10-13)20(29)14-8-23-9-14/h1-7,10,14,16,23H,8-9,11-12H2/t16-/m0/s1
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4.50E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159380
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES Cc1cnnn1C[C@H]1CN(C(=O)O1)c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
Show InChI InChI=1S/C18H19FN4O4S/c1-12-9-20-21-23(12)11-15-10-22(18(24)27-15)14-2-3-16(17(19)8-14)13-4-6-28(25,26)7-5-13/h2-4,8-9,15H,5-7,10-11H2,1H3/t15-/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220015
PNG
((5R)-3-{3-fluoro-4-[6-(hydroxymethyl)pyridin-3-yl]...)
Show SMILES OCc1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C18H16FN5O3/c19-17-7-14(3-4-16(17)12-1-2-13(11-25)20-8-12)24-10-15(27-18(24)26)9-23-6-5-21-22-23/h1-8,15,25H,9-11H2/t15-/m0/s1
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4.80E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220017
PNG
((5R)-3-(3-fluoro-4-{6-[(4-methyl-1H-imidazol-1-yl)...)
Show SMILES Cc1cn(CC(=O)c2ccc(cn2)-c2ccc(cc2F)N2C[C@H](Cn3ccnn3)OC2=O)cn1
Show InChI InChI=1S/C23H20FN7O3/c1-15-10-29(14-26-15)13-22(32)21-5-2-16(9-25-21)19-4-3-17(8-20(19)24)31-12-18(34-23(31)33)11-30-7-6-27-28-30/h2-10,14,18H,11-13H2,1H3/t18-/m0/s1
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>5.60E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220032
PNG
((5R)-3-(3-fluoro-4-{6-[(1S)-1-hydroxyethyl]pyridin...)
Show SMILES C[C@H](O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C19H18FN5O3/c1-12(26)18-5-2-13(9-21-18)16-4-3-14(8-17(16)20)25-11-15(28-19(25)27)10-24-7-6-22-23-24/h2-9,12,15,26H,10-11H2,1H3/t12-,15-/m0/s1
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5.90E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159375
PNG
(CHEMBL179191 | N-{(S)-3-[4-(1,1-Dioxo-1,2,3,6-tetr...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
Show InChI InChI=1S/C17H19FN2O5S/c1-11(21)19-9-14-10-20(17(22)25-14)13-2-3-15(16(18)8-13)12-4-6-26(23,24)7-5-12/h2-4,8,14H,5-7,9-10H2,1H3,(H,19,21)/t14-/m0/s1
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5.90E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220021
PNG
((5R)-3-{3-fluoro-4-[6-(1-hydroxy-1-methylethyl)pyr...)
Show SMILES CC(C)(O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C20H20FN5O3/c1-20(2,28)18-6-3-13(10-22-18)16-5-4-14(9-17(16)21)26-12-15(29-19(26)27)11-25-8-7-23-24-25/h3-10,15,28H,11-12H2,1-2H3/t15-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220035
PNG
((5R)-3-(3-fluoro-4-{6-[4-(4-methylpiperazin-1-yl)b...)
Show SMILES CN1CCN(CCCC(=O)c2ccc(cn2)-c2ccc(cc2F)N2C[C@H](Cn3ccnn3)OC2=O)CC1
Show InChI InChI=1S/C26H30FN7O3/c1-31-11-13-32(14-12-31)9-2-3-25(35)24-7-4-19(16-28-24)22-6-5-20(15-23(22)27)34-18-21(37-26(34)36)17-33-10-8-29-30-33/h4-8,10,15-16,21H,2-3,9,11-14,17-18H2,1H3/t21-/m0/s1
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1.05E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220027
PNG
((5R)-3-(4-{6-[(2,4-dimethyl-1H-imidazol-1-yl)acety...)
Show SMILES Cc1cn(CC(=O)c2ccc(cn2)-c2ccc(cc2F)N2C[C@H](Cn3ccnn3)OC2=O)c(C)n1
Show InChI InChI=1S/C24H22FN7O3/c1-15-11-30(16(2)28-15)14-23(33)22-6-3-17(10-26-22)20-5-4-18(9-21(20)25)32-13-19(35-24(32)34)12-31-8-7-27-29-31/h3-11,19H,12-14H2,1-2H3/t19-/m0/s1
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>1.10E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220022
PNG
((5R)-3-{3-fluoro-4-[6-(1-hydroxy-2-methylpropyl)py...)
Show SMILES CC(C)C(O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C21H22FN5O3/c1-13(2)20(28)19-6-3-14(10-23-19)17-5-4-15(9-18(17)22)27-12-16(30-21(27)29)11-26-8-7-24-25-26/h3-10,13,16,20,28H,11-12H2,1-2H3/t16-,20?/m0/s1
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1.13E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220023
PNG
((5R)-3-{3-fluoro-4-[6-(1H-imidazol-1-ylacetyl)pyri...)
Show SMILES Fc1cc(ccc1-c1ccc(nc1)C(=O)Cn1ccnc1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C22H18FN7O3/c23-19-9-16(30-12-17(33-22(30)32)11-29-8-6-26-27-29)2-3-18(19)15-1-4-20(25-10-15)21(31)13-28-7-5-24-14-28/h1-10,14,17H,11-13H2/t17-/m0/s1
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>1.20E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220038
PNG
((5R)-3-{3-fluoro-4-[6-(4-morpholin-4-ylbutanoyl)py...)
Show SMILES Fc1cc(ccc1-c1ccc(nc1)C(=O)CCCN1CCOCC1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C25H27FN6O4/c26-22-14-19(32-17-20(36-25(32)34)16-31-9-7-28-29-31)4-5-21(22)18-3-6-23(27-15-18)24(33)2-1-8-30-10-12-35-13-11-30/h3-7,9,14-15,20H,1-2,8,10-13,16-17H2/t20-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159378
PNG
((R)-5-(4-Bromo-[1,2,3]triazol-1-ylmethyl)-3-[4-(1,...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(Br)nn2)OC1=O
Show InChI InChI=1S/C17H16BrFN4O4S/c18-16-10-22(21-20-16)8-13-9-23(17(24)27-13)12-1-2-14(15(19)7-12)11-3-5-28(25,26)6-4-11/h1-3,7,10,13H,4-6,8-9H2/t13-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220019
PNG
((5R)-3-(4-{6-[(2,5-dimethyl-1H-imidazol-1-yl)acety...)
Show SMILES Cc1cnc(C)n1CC(=O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C24H22FN7O3/c1-15-10-26-16(2)31(15)14-23(33)22-6-3-17(11-27-22)20-5-4-18(9-21(20)25)32-13-19(35-24(32)34)12-30-8-7-28-29-30/h3-11,19H,12-14H2,1-2H3/t19-/m0/s1
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1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159386
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES Cc1cn(C[C@H]2CN(C(=O)O2)c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)nn1
Show InChI InChI=1S/C18H19FN4O4S/c1-12-9-22(21-20-12)10-15-11-23(18(24)27-15)14-2-3-16(17(19)8-14)13-4-6-28(25,26)7-5-13/h2-4,8-9,15H,5-7,10-11H2,1H3/t15-/m0/s1
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2.50E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220013
PNG
((5R)-3-{3-fluoro-4-[6-(piperidin-4-ylacetyl)pyridi...)
Show SMILES Fc1cc(ccc1-c1ccc(nc1)C(=O)CC1CCNCC1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C24H25FN6O3/c25-21-12-18(31-15-19(34-24(31)33)14-30-10-9-28-29-30)2-3-20(21)17-1-4-22(27-13-17)23(32)11-16-5-7-26-8-6-16/h1-4,9-10,12-13,16,19,26H,5-8,11,14-15H2/t19-/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220039
PNG
((5R)-3-(3-fluoro-4-{6-[1-hydroxy-4-(4-methylpipera...)
Show SMILES CN1CCN(CCCC(O)c2ccc(cn2)-c2ccc(cc2F)N2C[C@H](Cn3ccnn3)OC2=O)CC1
Show InChI InChI=1S/C26H32FN7O3/c1-31-11-13-32(14-12-31)9-2-3-25(35)24-7-4-19(16-28-24)22-6-5-20(15-23(22)27)34-18-21(37-26(34)36)17-33-10-8-29-30-33/h4-8,10,15-16,21,25,35H,2-3,9,11-14,17-18H2,1H3/t21-,25?/m0/s1
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4.10E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220024
PNG
((5R)-3-{3-fluoro-4-[6-(piperidin-4-ylcarbonyl)pyri...)
Show SMILES Fc1cc(ccc1-c1ccc(nc1)C(=O)C1CCNCC1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C23H23FN6O3/c24-20-11-17(30-14-18(33-23(30)32)13-29-10-9-27-28-29)2-3-19(20)16-1-4-21(26-12-16)22(31)15-5-7-25-8-6-15/h1-4,9-12,15,18,25H,5-8,13-14H2/t18-/m0/s1
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>4.40E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220016
PNG
((5R)-3-(4-{6-[(2-ethyl-1H-imidazol-1-yl)acetyl]pyr...)
Show SMILES CCc1nccn1CC(=O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C24H22FN7O3/c1-2-23-26-7-9-30(23)15-22(33)21-6-3-16(12-27-21)19-5-4-17(11-20(19)25)32-14-18(35-24(32)34)13-31-10-8-28-29-31/h3-12,18H,2,13-15H2,1H3/t18-/m0/s1
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>4.40E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159374
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES OCc1cn(C[C@H]2CN(C(=O)O2)c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)nn1
Show InChI InChI=1S/C18H19FN4O5S/c19-17-7-14(1-2-16(17)12-3-5-29(26,27)6-4-12)23-10-15(28-18(23)25)9-22-8-13(11-24)20-21-22/h1-3,7-8,15,24H,4-6,9-11H2/t15-/m0/s1
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4.70E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220031
PNG
((5R)-3-{4-[6-(1,2-dihydroxyethyl)pyridin-3-yl]-3-f...)
Show SMILES OCC(O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C19H18FN5O4/c20-16-7-13(25-10-14(29-19(25)28)9-24-6-5-22-23-24)2-3-15(16)12-1-4-17(21-8-12)18(27)11-26/h1-8,14,18,26-27H,9-11H2/t14-,18?/m0/s1
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4.80E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220037
PNG
((5R)-3-(4-{6-[azetidin-3-yl(hydroxy)methyl]pyridin...)
Show SMILES OC(C1CNC1)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C21H21FN6O3/c22-18-7-15(28-12-16(31-21(28)30)11-27-6-5-25-26-27)2-3-17(18)13-1-4-19(24-10-13)20(29)14-8-23-9-14/h1-7,10,14,16,20,23,29H,8-9,11-12H2/t16-,20?/m0/s1
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5.80E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220026
PNG
((5R)-3-(3-fluoro-4-{6-[(2-methyl-1H-imidazol-1-yl)...)
Show SMILES Cc1nccn1CC(=O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C23H20FN7O3/c1-15-25-6-8-29(15)14-22(32)21-5-2-16(11-26-21)19-4-3-17(10-20(19)24)31-13-18(34-23(31)33)12-30-9-7-27-28-30/h2-11,18H,12-14H2,1H3/t18-/m0/s1
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>8.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220014
PNG
((5R)-3-{3-fluoro-4-[6-(1-hydroxy-2-morpholin-4-yle...)
Show SMILES OC(CN1CCOCC1)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C23H25FN6O4/c24-20-11-17(30-14-18(34-23(30)32)13-29-6-5-26-27-29)2-3-19(20)16-1-4-21(25-12-16)22(31)15-28-7-9-33-10-8-28/h1-6,11-12,18,22,31H,7-10,13-15H2/t18-,22?/m0/s1
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9.40E+4n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159371
PNG
(CHEMBL360090 | Phosphoric acid 1-{(R)-3-[4-(1,1-di...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(COP(=O)(Oc3ccccc3)Oc3ccccc3)nn2)OC1=O
Show InChI InChI=1S/C30H28FN4O8PS/c31-29-17-24(11-12-28(29)22-13-15-45(38,39)16-14-22)35-20-27(41-30(35)36)19-34-18-23(32-33-34)21-40-44(37,42-25-7-3-1-4-8-25)43-26-9-5-2-6-10-26/h1-13,17-18,27H,14-16,19-21H2/t27-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159373
PNG
((R)-5-[4-(2,2-Dibromo-vinyl)-[1,2,3]triazol-1-ylme...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(C=C(Br)Br)nn2)OC1=O
Show InChI InChI=1S/C19H17Br2FN4O4S/c20-18(21)7-13-9-25(24-23-13)10-15-11-26(19(27)30-15)14-1-2-16(17(22)8-14)12-3-5-31(28,29)6-4-12/h1-3,7-9,15H,4-6,10-11H2/t15-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159377
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES CC(C)c1cn(C[C@H]2CN(C(=O)O2)c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)nn1
Show InChI InChI=1S/C20H23FN4O4S/c1-13(2)19-12-24(23-22-19)10-16-11-25(20(26)29-16)15-3-4-17(18(21)9-15)14-5-7-30(27,28)8-6-14/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3/t16-/m0/s1
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1.02E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220020
PNG
((5R)-3-(3-fluoro-4-{6-[hydroxy(piperidin-4-yl)meth...)
Show SMILES OC(C1CCNCC1)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C23H25FN6O3/c24-20-11-17(30-14-18(33-23(30)32)13-29-10-9-27-28-29)2-3-19(20)16-1-4-21(26-12-16)22(31)15-5-7-25-8-6-15/h1-4,9-12,15,18,22,25,31H,5-8,13-14H2/t18-,22?/m0/s1
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1.36E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220025
PNG
((5R)-3-(4-{6-[2-(dimethylamino)-1-hydroxyethyl]pyr...)
Show SMILES CN(C)CC(O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C21H23FN6O3/c1-26(2)13-20(29)19-6-3-14(10-23-19)17-5-4-15(9-18(17)22)28-12-16(31-21(28)30)11-27-8-7-24-25-27/h3-10,16,20,29H,11-13H2,1-2H3/t16-,20?/m0/s1
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>1.78E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50220030
PNG
((5R)-3-(3-fluoro-4-{6-[1-hydroxy-2-(isopropylamino...)
Show SMILES CC(C)NCC(O)c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C22H25FN6O3/c1-14(2)24-11-21(30)20-6-3-15(10-25-20)18-5-4-16(9-19(18)23)29-13-17(32-22(29)31)12-28-8-7-26-27-28/h3-10,14,17,21,24,30H,11-13H2,1-2H3/t17-,21?/m0/s1
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>1.78E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human liver MAOA expressed in yeast


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159376
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES C[Si](C)(C)C#Cc1cn(C[C@H]2CN(C(=O)O2)c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)nn1
Show InChI InChI=1S/C22H25FN4O4SSi/c1-33(2,3)11-8-17-13-26(25-24-17)14-19-15-27(22(28)31-19)18-4-5-20(21(23)12-18)16-6-9-32(29,30)10-7-16/h4-6,12-13,19H,7,9-10,14-15H2,1-3H3/t19-/m0/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159383
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES CCc1cn(C[C@H]2CN(C(=O)O2)c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)nn1
Show InChI InChI=1S/C19H21FN4O4S/c1-2-14-10-23(22-21-14)11-16-12-24(19(25)28-16)15-3-4-17(18(20)9-15)13-5-7-29(26,27)8-6-13/h3-5,9-10,16H,2,6-8,11-12H2,1H3/t16-/m0/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159384
PNG
((R)-5-[4-((E)-2-Bromo-vinyl)-[1,2,3]triazol-1-ylme...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(\C=C\Br)nn2)OC1=O
Show InChI InChI=1S/C19H18BrFN4O4S/c20-6-3-14-10-24(23-22-14)11-16-12-25(19(26)29-16)15-1-2-17(18(21)9-15)13-4-7-30(27,28)8-5-13/h1-4,6,9-10,16H,5,7-8,11-12H2/b6-3+/t16-/m0/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159381
PNG
((R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda*6*-...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(nn2)C#C)OC1=O
Show InChI InChI=1S/C19H17FN4O4S/c1-2-14-10-23(22-21-14)11-16-12-24(19(25)28-16)15-3-4-17(18(20)9-15)13-5-7-29(26,27)8-6-13/h1,3-5,9-10,16H,6-8,11-12H2/t16-/m0/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50159387
PNG
((1-{(R)-3-[4-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda...)
Show SMILES Fc1cc(ccc1C1=CCS(=O)(=O)CC1)N1C[C@H](Cn2cc(CC#N)nn2)OC1=O
Show InChI InChI=1S/C19H18FN5O4S/c20-18-9-15(1-2-17(18)13-4-7-30(27,28)8-5-13)25-12-16(29-19(25)26)11-24-10-14(3-6-21)22-23-24/h1-2,4,9-10,16H,3,5,7-8,11-12H2/t16-/m0/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Binding affinity for human liver monoamine oxidase A


J Med Chem 48: 499-506 (2005)


Article DOI: 10.1021/jm0400810
BindingDB Entry DOI: 10.7270/Q2VH5NBS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50220023
PNG
((5R)-3-{3-fluoro-4-[6-(1H-imidazol-1-ylacetyl)pyri...)
Show SMILES Fc1cc(ccc1-c1ccc(nc1)C(=O)Cn1ccnc1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C22H18FN7O3/c23-19-9-16(30-12-17(33-22(30)32)11-29-8-6-26-27-29)2-3-18(19)15-1-4-20(25-10-15)21(31)13-28-7-5-24-14-28/h1-10,14,17H,11-13H2/t17-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50220012
PNG
((5R)-3-(3-fluoro-4-pyridin-3-ylphenyl)-5-(1H-1,2,3...)
Show SMILES Fc1cc(ccc1-c1cccnc1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C17H14FN5O2/c18-16-8-13(3-4-15(16)12-2-1-5-19-9-12)23-11-14(25-17(23)24)10-22-7-6-20-21-22/h1-9,14H,10-11H2/t14-/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50220012
PNG
((5R)-3-(3-fluoro-4-pyridin-3-ylphenyl)-5-(1H-1,2,3...)
Show SMILES Fc1cc(ccc1-c1cccnc1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C17H14FN5O2/c18-16-8-13(3-4-15(16)12-2-1-5-19-9-12)23-11-14(25-17(23)24)10-22-7-6-20-21-22/h1-9,14H,10-11H2/t14-/m0/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50220023
PNG
((5R)-3-{3-fluoro-4-[6-(1H-imidazol-1-ylacetyl)pyri...)
Show SMILES Fc1cc(ccc1-c1ccc(nc1)C(=O)Cn1ccnc1)N1C[C@H](Cn2ccnn2)OC1=O
Show InChI InChI=1S/C22H18FN7O3/c23-19-9-16(30-12-17(33-22(30)32)11-29-8-6-26-27-29)2-3-18(19)15-1-4-20(25-10-15)21(31)13-28-7-5-24-14-28/h1-10,14,17H,11-13H2/t17-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



AstraZeneca Discovery

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


J Med Chem 50: 4868-81 (2007)


Article DOI: 10.1021/jm070428+
BindingDB Entry DOI: 10.7270/Q2SX6CX0
More data for this
Ligand-Target Pair
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