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Compile Data Set for Download or QSAR

Found 259 hits with Last Name = 'mcdonald' and Initial = 'ia'   
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


(Homo sapiens (Human))
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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28n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB expressed in Pichia pastoris by kinetic assay


J Med Chem 51: 8019-26 (2008)


Article DOI: 10.1021/jm8011867
BindingDB Entry DOI: 10.7270/Q2542NGF
More data for this
Ligand-Target Pair
p-hydroxybenzoate hydroxylase


(Pseudomonas fluorescens)
BDBM50038194
PNG
(2-Benzyloxy-4-hydroxy-benzoic acid | CHEMBL130259)
Show SMILES OC(=O)c1ccc(O)cc1OCc1ccccc1
Show InChI InChI=1S/C14H12O4/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,16,17)
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59n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of the compound against p-hydroxybenzoate hydroxylase (PHBH) from Pseudomonas fluorescence competing with p-hydroxy benzoic acid


J Med Chem 37: 4076-8 (1995)


BindingDB Entry DOI: 10.7270/Q2959GKZ
More data for this
Ligand-Target Pair
p-hydroxybenzoate hydroxylase


(Pseudomonas fluorescens)
BDBM50038194
PNG
(2-Benzyloxy-4-hydroxy-benzoic acid | CHEMBL130259)
Show SMILES OC(=O)c1ccc(O)cc1OCc1ccccc1
Show InChI InChI=1S/C14H12O4/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,16,17)
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69n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of the compound against p-hydroxybenzoate hydroxylase (PHBH) from Pseudomonas fluorescence competing with NADPH


J Med Chem 37: 4076-8 (1995)


BindingDB Entry DOI: 10.7270/Q2959GKZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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1.10E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris by kinetic assay


J Med Chem 51: 8019-26 (2008)


Article DOI: 10.1021/jm8011867
BindingDB Entry DOI: 10.7270/Q2542NGF
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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1.61E+3n/an/an/an/an/an/an/an/a



Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SSAO/VAP1 measuring H2O2 production by Kitz and Wilson plot analysis


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384084
PNG
(CHEMBL2029546)
Show SMILES NC\C=C(\F)COc1ccc(cc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H23FN2O2/c18-14(10-11-19)12-22-16-8-6-13(7-9-16)17(21)20-15-4-2-1-3-5-15/h6-10,15H,1-5,11-12,19H2,(H,20,21)/b14-10+
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1.64E+3n/an/an/an/an/an/an/an/a



Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SSAO/VAP1 measuring H2O2 production by Kitz and Wilson plot analysis


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50113840
PNG
(4-Phenyl-butylamine | 4-phenylbutylamine | CHEMBL7...)
Show SMILES NCCCCc1ccccc1
Show InChI InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
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3.10E+4n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human MAOA


J Med Chem 51: 8019-26 (2008)


Article DOI: 10.1021/jm8011867
BindingDB Entry DOI: 10.7270/Q2542NGF
More data for this
Ligand-Target Pair
Glutamate receptor 1


(Rattus norvegicus (Rat))
BDBM50004897
PNG
((APV)2-Amino-5-phosphono-pentanoic acid | (R)-2-Am...)
Show SMILES NC(CCCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor 1


(Rattus norvegicus (Rat))
BDBM50010893
PNG
((R)-2-Amino-4-oxo-5-phosphono-pentanoic acid | 2-A...)
Show SMILES N[C@H](CC(=O)CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C5H10NO6P/c6-4(5(8)9)1-3(7)2-13(10,11)12/h4H,1-2,6H2,(H,8,9)(H2,10,11,12)/t4-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 3


(Rattus norvegicus)
BDBM50004897
PNG
((APV)2-Amino-5-phosphono-pentanoic acid | (R)-2-Am...)
Show SMILES NC(CCCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 3


(Rattus norvegicus)
BDBM50010893
PNG
((R)-2-Amino-4-oxo-5-phosphono-pentanoic acid | 2-A...)
Show SMILES N[C@H](CC(=O)CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C5H10NO6P/c6-4(5(8)9)1-3(7)2-13(10,11)12/h4H,1-2,6H2,(H,8,9)(H2,10,11,12)/t4-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 3


(Rattus norvegicus)
BDBM50002363
PNG
((APH)2-Amino-7-phosphono-heptanoic acid | 2-Amino-...)
Show SMILES NC(CCCCCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor 1


(Rattus norvegicus (Rat))
BDBM50004927
PNG
(4-Phosphonomethyl-piperidine-2-carboxylic acid | 4...)
Show SMILES OC(=O)[C@@H]1C[C@H](CP(O)(O)=O)CCN1
Show InChI InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 3


(Rattus norvegicus)
BDBM50004927
PNG
(4-Phosphonomethyl-piperidine-2-carboxylic acid | 4...)
Show SMILES OC(=O)[C@@H]1C[C@H](CP(O)(O)=O)CCN1
Show InChI InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor 1


(Rattus norvegicus (Rat))
BDBM50002363
PNG
((APH)2-Amino-7-phosphono-heptanoic acid | 2-Amino-...)
Show SMILES NC(CCCCCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor 1


(Rattus norvegicus (Rat))
BDBM50002360
PNG
((CPP)4-(3-Phosphono-propyl)-piperazine-2-carboxyli...)
Show SMILES OC(=O)C1CN(CCCP(O)(O)=O)CCN1
Show InChI InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 3


(Rattus norvegicus)
BDBM50002360
PNG
((CPP)4-(3-Phosphono-propyl)-piperazine-2-carboxyli...)
Show SMILES OC(=O)C1CN(CCCP(O)(O)=O)CCN1
Show InChI InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive


J Med Chem 33: 2961-3 (1990)


BindingDB Entry DOI: 10.7270/Q2BK1CXM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-9


(RAT)
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



SIBIA Neurosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor by the displacement of [3H]-nicotine from rat cortical membranes


J Med Chem 42: 1684-6 (1999)


Article DOI: 10.1021/jm990035d
BindingDB Entry DOI: 10.7270/Q2QC02PQ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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n/an/a 3.60n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of rat membrane MAOB


J Med Chem 51: 8019-26 (2008)


Article DOI: 10.1021/jm8011867
BindingDB Entry DOI: 10.7270/Q2542NGF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM50225462
PNG
(CHEMBL554775)
Show SMILES Cl.COc1cccc(c1)C(\CN)=C/F
Show InChI InChI=1S/C10H12FNO/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-6H,7,12H2,1H3/b9-6-
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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n/an/a 5n/an/an/an/a7.437



BOEHRINGER INGELHEIM INTERNATIONAL GMBH

US Patent


Assay Description
Recombinant human MAO-B (0.06 mg/mL; Sigma Aldrich) was used as source of MAO-B enzyme activities. The assay was performed in a similar way as for hu...


US Patent US9302986 (2016)


BindingDB Entry DOI: 10.7270/Q2ZC81QZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM50225466
PNG
(CHEMBL544509)
Show SMILES Cl.NC\C(=C\F)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H9F4N/c11-5-8(6-15)7-2-1-3-9(4-7)10(12,13)14/h1-5H,6,15H2/b8-5-
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))
BDBM50213061
PNG
(CHEMBL2298601)
Show SMILES CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human prostatic Steroid 5-alpha-reductase


Bioorg Med Chem Lett 4: 847-851 (1994)


Article DOI: 10.1016/S0960-894X(01)80861-1
BindingDB Entry DOI: 10.7270/Q21C1WV2
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM50225455
PNG
(CHEMBL555332)
Show SMILES Cl.Cc1ccc(cc1)C(\CN)=C/F
Show InChI InChI=1S/C10H12FN/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-6H,7,12H2,1H3/b10-6-
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Mus musculus)
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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n/an/a 10n/an/an/an/an/an/a



Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SSAO/VAP1 in mouse adipocytes measuring H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50384098
PNG
(CHEMBL2029537)
Show SMILES NC\C=C(\F)COc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H11FN2O3/c11-8(5-6-12)7-16-10-3-1-9(2-4-10)13(14)15/h1-5H,6-7,12H2/b8-5+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384084
PNG
(CHEMBL2029546)
Show SMILES NC\C=C(\F)COc1ccc(cc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H23FN2O2/c18-14(10-11-19)12-22-16-8-6-13(7-9-16)17(21)20-15-4-2-1-3-5-15/h6-10,15H,1-5,11-12,19H2,(H,20,21)/b14-10+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM50225456
PNG
(CHEMBL545207)
Show SMILES Cl.NC\C(=C\F)c1ccccc1
Show InChI InChI=1S/C9H10FN/c10-6-9(7-11)8-4-2-1-3-5-8/h1-6H,7,11H2/b9-6-
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50246766
PNG
(CHEMBL489079 | Mofegiline | US9302986, Mofegiline)
Show SMILES NC\C(CCc1ccc(F)cc1)=C\F
Show InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384083
PNG
(CHEMBL2029545)
Show SMILES NC\C=C(\F)COc1ccc(cc1)C(=O)NC1CCCC1
Show InChI InChI=1S/C16H21FN2O2/c17-13(9-10-18)11-21-15-7-5-12(6-8-15)16(20)19-14-3-1-2-4-14/h5-9,14H,1-4,10-11,18H2,(H,19,20)/b13-9+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM50225453
PNG
(CHEMBL541803)
Show SMILES Cl.NC\C(=C\F)c1ccc(Cl)cc1
Show InChI InChI=1S/C9H9ClFN/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-5H,6,12H2/b8-5-
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384095
PNG
(CHEMBL2029534)
Show SMILES CSc1ccc(OC\C(F)=C/CN)cc1
Show InChI InChI=1S/C11H14FNOS/c1-15-11-4-2-10(3-5-11)14-8-9(12)6-7-13/h2-6H,7-8,13H2,1H3/b9-6+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50384101
PNG
(CHEMBL2029540)
Show SMILES NC\C=C(\F)COc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C11H11F4NO/c12-9(4-5-16)7-17-10-3-1-2-8(6-10)11(13,14)15/h1-4,6H,5,7,16H2/b9-4+
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n/an/a 30n/an/an/an/an/an/a



Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50384094
PNG
(CHEMBL2029533)
Show SMILES NC\C=C(\F)COc1cccc(Cl)c1
Show InChI InChI=1S/C10H11ClFNO/c11-8-2-1-3-10(6-8)14-7-9(12)4-5-13/h1-4,6H,5,7,13H2/b9-4+
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n/an/a 30n/an/an/an/an/an/a



Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384087
PNG
(CHEMBL2029549)
Show SMILES C[C@@H](NC(=O)c1ccc(OC\C(F)=C/CN)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H21FN2O2/c1-14(15-5-3-2-4-6-15)22-19(23)16-7-9-18(10-8-16)24-13-17(20)11-12-21/h2-11,14H,12-13,21H2,1H3,(H,22,23)/b17-11+/t14-/m1/s1
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384100
PNG
(CHEMBL2029539)
Show SMILES NC\C=C(\F)COc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C11H11F4NO/c12-9(5-6-16)7-17-10-3-1-8(2-4-10)11(13,14)15/h1-5H,6-7,16H2/b9-5+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384086
PNG
(CHEMBL2029548)
Show SMILES CC(NC(=O)c1ccc(OC\C(F)=C/CN)cc1)c1ccccc1
Show InChI InChI=1S/C19H21FN2O2/c1-14(15-5-3-2-4-6-15)22-19(23)16-7-9-18(10-8-16)24-13-17(20)11-12-21/h2-11,14H,12-13,21H2,1H3,(H,22,23)/b17-11+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384088
PNG
(CHEMBL2029550)
Show SMILES C[C@H](NC(=O)c1ccc(OC\C(F)=C/CN)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H21FN2O2/c1-14(15-5-3-2-4-6-15)22-19(23)16-7-9-18(10-8-16)24-13-17(20)11-12-21/h2-11,14H,12-13,21H2,1H3,(H,22,23)/b17-11+/t14-/m0/s1
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM50225463
PNG
(CHEMBL538992)
Show SMILES Cl.NC\C(=C\F)c1cccc(O)c1
Show InChI InChI=1S/C9H10FNO/c10-5-8(6-11)7-2-1-3-9(12)4-7/h1-5,12H,6,11H2/b8-5-
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A/B


(Rattus norvegicus (rat))
BDBM50225449
PNG
(CHEMBL543328)
Show SMILES Cl.COc1ccc(cc1)C(\CN)=C/F
Show InChI InChI=1S/C10H12FNO/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-6H,7,12H2,1H3/b9-6-
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat brain mitochondrial Monoamine oxidase


J Med Chem 28: 186-93 (1985)


BindingDB Entry DOI: 10.7270/Q26M3910
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50384097
PNG
(CHEMBL2029536)
Show SMILES NC\C=C(\F)COc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C11H11F4NO2/c12-8(5-6-16)7-17-9-1-3-10(4-2-9)18-11(13,14)15/h1-5H,6-7,16H2/b8-5+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384098
PNG
(CHEMBL2029537)
Show SMILES NC\C=C(\F)COc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H11FN2O3/c11-8(5-6-12)7-16-10-3-1-9(2-4-10)13(14)15/h1-5H,6-7,12H2/b8-5+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Membrane primary amine oxidase


(Homo sapiens (Human))
BDBM50384085
PNG
(CHEMBL2029547)
Show SMILES NC\C=C(\F)COc1ccc(cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H19FN2O2/c19-16(10-11-20)13-23-17-8-6-15(7-9-17)18(22)21-12-14-4-2-1-3-5-14/h1-10H,11-13,20H2,(H,21,22)/b16-10+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50384099
PNG
(CHEMBL2029538)
Show SMILES NC\C=C(\F)COc1ccc(F)c(F)c1
Show InChI InChI=1S/C10H10F3NO/c11-7(3-4-14)6-15-8-1-2-9(12)10(13)5-8/h1-3,5H,4,6,14H2/b7-3+
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Pharmaxis Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay


Bioorg Med Chem Lett 22: 3935-40 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.111
BindingDB Entry DOI: 10.7270/Q2SQ91D6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM220871
PNG
(US9302986, 13)
Show SMILES CN(C)C(=O)c1ccc(OC\C(CN)=C\F)cc1
Show InChI InChI=1S/C13H17FN2O2/c1-16(2)13(17)11-3-5-12(6-4-11)18-9-10(7-14)8-15/h3-7H,8-9,15H2,1-2H3/b10-7+
PDB

UniProtKB/SwissProt

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US Patent
n/an/a>100n/an/an/an/a7.437



BOEHRINGER INGELHEIM INTERNATIONAL GMBH

US Patent


Assay Description
Recombinant human MAO-B (0.06 mg/mL; Sigma Aldrich) was used as source of MAO-B enzyme activities. The assay was performed in a similar way as for hu...


US Patent US9302986 (2016)


BindingDB Entry DOI: 10.7270/Q2ZC81QZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM220861
PNG
(US9302986, 4)
Show SMILES CN(C)C(=O)c1ccc(OC\C(CN)=C/F)c(F)c1
Show InChI InChI=1S/C13H16F2N2O2/c1-17(2)13(18)10-3-4-12(11(15)5-10)19-8-9(6-14)7-16/h3-6H,7-8,16H2,1-2H3/b9-6-
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a>100n/an/an/an/a7.437



BOEHRINGER INGELHEIM INTERNATIONAL GMBH

US Patent


Assay Description
Recombinant human MAO-B (0.06 mg/mL; Sigma Aldrich) was used as source of MAO-B enzyme activities. The assay was performed in a similar way as for hu...


US Patent US9302986 (2016)


BindingDB Entry DOI: 10.7270/Q2ZC81QZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM220884
PNG
(US9302986, 18)
Show SMILES CN(C)C(=O)c1ccc(OC\C(CN)=C/F)cc1
Show InChI InChI=1S/C13H17FN2O2/c1-16(2)13(17)11-3-5-12(6-4-11)18-9-10(7-14)8-15/h3-7H,8-9,15H2,1-2H3/b10-7-
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>100n/an/an/an/a7.437



BOEHRINGER INGELHEIM INTERNATIONAL GMBH

US Patent


Assay Description
Recombinant human MAO-B (0.06 mg/mL; Sigma Aldrich) was used as source of MAO-B enzyme activities. The assay was performed in a similar way as for hu...


US Patent US9302986 (2016)


BindingDB Entry DOI: 10.7270/Q2ZC81QZ
More data for this
Ligand-Target Pair
Amiloride-sensitive amine oxidase [copper-containing]


(Homo sapiens (Human))
BDBM220869
PNG
(US9302986, 2)
Show SMILES NC\C(COc1ccc(cc1)C(N)=O)=C\F
Show InChI InChI=1S/C11H13FN2O2/c12-5-8(6-13)7-16-10-3-1-9(2-4-10)11(14)15/h1-5H,6-7,13H2,(H2,14,15)/b8-5-
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/a7.437



BOEHRINGER INGELHEIM INTERNATIONAL GMBH

US Patent


Assay Description
Recombinant human DAO (2.4 μg/mL) was used as source of DAO enzyme activities. The assay was performed as described in the method for human SSAO/V...


US Patent US9302986 (2016)


BindingDB Entry DOI: 10.7270/Q2ZC81QZ
More data for this
Ligand-Target Pair
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