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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 416.5
BDBM469032

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 hits in this display   
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
Protein-lysine 6-oxidase


(Sus scrofa)
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
UniProtKB/SwissProt

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US Patent
n/an/a 420n/an/an/an/an/an/a



The Institute of Cancer Research: Royal Cancer Hospital

US Patent


Assay Description
LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.


US Patent US10807974 (2020)


BindingDB Entry DOI: 10.7270/Q2TH8QS8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Sus scrofa)
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
PDB

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KEGG

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n/an/a 420n/an/an/an/an/an/a


TBA

Assay Description
LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX en...


Citation and Details

BindingDB Entry DOI: 10.7270/Q25M69MF
More data for this
Ligand-Target Pair
Protein-lysine 6-oxidase


(Homo sapiens (Human))
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
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n/an/a 420n/an/an/an/an/an/a



THE INSTITUTE OF CANCER RESEARCH: ROYAL CANCER HOSPITAL

US Patent


Assay Description
The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at ...


US Patent US10995088 (2021)


BindingDB Entry DOI: 10.7270/Q2125WSK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
PDB

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THE INSTITUTE OF CANCER RESEARCH: ROYAL CANCER HOSPITAL

US Patent


Assay Description
The following reagents were prepared:ReagentsMAO-Glo Assay Kit: Promega, Cat No. V1402MAO-B Enzyme: Sigma, Cat No. M7441Deprenyl: Sigma, Cat No. M003...


US Patent US10995088 (2021)


BindingDB Entry DOI: 10.7270/Q2125WSK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
PDB

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


TBA

Assay Description
MAO-B Enzyme: Sigma, Cat No. M7441Deprenyl: Sigma, Cat No. M003Assay Plates: 96 well white polystyrene, flat bottom plates, no lid: Fisher, Cat No. D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q25M69MF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
PDB

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TBA

Assay Description
Promega ROS-Glo H2O2 Assay Kit, 50 ml. Cat No. G8821Inhibitors (Test compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q25M69MF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



The Institute of Cancer Research: Royal Cancer Hospital

US Patent


Assay Description
MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-B Enzyme: Sigma, Cat No. M7441.


US Patent US10807974 (2020)


BindingDB Entry DOI: 10.7270/Q2TH8QS8
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



The Institute of Cancer Research: Royal Cancer Hospital

US Patent


Assay Description
MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-A Enzyme: Promega, Cat No. V1452.


US Patent US10807974 (2020)


BindingDB Entry DOI: 10.7270/Q2TH8QS8
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM469032
PNG
(US10807974, Example 43 | US10995088, Example 43 | ...)
Show SMILES NCc1ccc(s1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



THE INSTITUTE OF CANCER RESEARCH: ROYAL CANCER HOSPITAL

US Patent


Assay Description
The following reagents were prepared:ReagentsMAO-Glo Assay Kit: Promega, Cat No. V1402MAO-A Enzyme: Promega, Cat No. V1452Clorgyline: Sigma, Cat No. ...


US Patent US10995088 (2021)


BindingDB Entry DOI: 10.7270/Q2125WSK
More data for this
Ligand-Target Pair