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PubMed code 24194519

Compile data set for download or QSAR
Found 15 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
Myeloperoxidase


(Homo sapiens (Human))		BDBM217354
PNG
(2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyr...)
Show SMILES ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
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n/an/a 5.01n/an/an/an/a6.5n/a



University of Otago Christchurch



Assay Description
Assays were performed at 22 °C with 2 nM MPO and 10 μM hydrogen peroxide (H2O2) in 20 mM NaH2PO4 buffer, pH 6.5 containing 140 mM NaCl, 10 mM ta...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Myeloperoxidase


(Homo sapiens (Human))		BDBM217355
PNG
(4-benzyl-2-hydroxybenzenecarbohydroxamic acid (HX2...)
Show SMILES ONC(=O)c1ccc(Cc2ccccc2)cc1O
Show InChI InChI=1S/C14H13NO3/c16-13-9-11(6-7-12(13)14(17)15-18)8-10-4-2-1-3-5-10/h1-7,9,16,18H,8H2,(H,15,17)
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UniChem
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n/an/a 25.1n/an/an/an/a6.5n/a



University of Otago Christchurch



Assay Description
Assays were performed at 22 °C with 2 nM MPO and 10 μM hydrogen peroxide (H2O2) in 20 mM NaH2PO4 buffer, pH 6.5 containing 140 mM NaCl, 10 mM ta...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Lactoperoxidase


(Bos taurus (Bovine))		BDBM217355
PNG
(4-benzyl-2-hydroxybenzenecarbohydroxamic acid (HX2...)
Show SMILES ONC(=O)c1ccc(Cc2ccccc2)cc1O
Show InChI InChI=1S/C14H13NO3/c16-13-9-11(6-7-12(13)14(17)15-18)8-10-4-2-1-3-5-10/h1-7,9,16,18H,8H2,(H,15,17)
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n/an/a 40n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Thyroid peroxidase


(Homo sapiens (Human))		BDBM217355
PNG
(4-benzyl-2-hydroxybenzenecarbohydroxamic acid (HX2...)
Show SMILES ONC(=O)c1ccc(Cc2ccccc2)cc1O
Show InChI InChI=1S/C14H13NO3/c16-13-9-11(6-7-12(13)14(17)15-18)8-10-4-2-1-3-5-10/h1-7,9,16,18H,8H2,(H,15,17)
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n/an/a 63n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Lactoperoxidase


(Bos taurus (Bovine))		BDBM50015089
PNG
(2,N-Dihydroxy-benzamide | CHEMBL309339 | N,2-dihyd...)
Show SMILES ONC(=O)c1ccccc1O
Show InChI InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
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n/an/a 400n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Myeloperoxidase


(Homo sapiens (Human))		BDBM217356
PNG
(2-(benzylamino)-6-oxo-3H-pyrimidine-5-carbohydroxa...)
Show SMILES ONC(=O)c1c[nH]c(NCc2ccccc2)nc1=O
Show InChI InChI=1S/C12H12N4O3/c17-10-9(11(18)16-19)7-14-12(15-10)13-6-8-4-2-1-3-5-8/h1-5,7,19H,6H2,(H,16,18)(H2,13,14,15,17)
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n/an/a 790n/an/an/an/a6.5n/a



University of Otago Christchurch



Assay Description
Assays were performed at 22 °C with 2 nM MPO and 10 μM hydrogen peroxide (H2O2) in 20 mM NaH2PO4 buffer, pH 6.5 containing 140 mM NaCl, 10 mM ta...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Thyroid peroxidase


(Homo sapiens (Human))		BDBM217356
PNG
(2-(benzylamino)-6-oxo-3H-pyrimidine-5-carbohydroxa...)
Show SMILES ONC(=O)c1c[nH]c(NCc2ccccc2)nc1=O
Show InChI InChI=1S/C12H12N4O3/c17-10-9(11(18)16-19)7-14-12(15-10)13-6-8-4-2-1-3-5-8/h1-5,7,19H,6H2,(H,16,18)(H2,13,14,15,17)
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UniChem
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n/an/a 1.59E+3n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Thyroid peroxidase


(Homo sapiens (Human))		BDBM217354
PNG
(2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyr...)
Show SMILES ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
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n/an/a 1.59E+3n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Lactoperoxidase


(Bos taurus (Bovine))		BDBM217356
PNG
(2-(benzylamino)-6-oxo-3H-pyrimidine-5-carbohydroxa...)
Show SMILES ONC(=O)c1c[nH]c(NCc2ccccc2)nc1=O
Show InChI InChI=1S/C12H12N4O3/c17-10-9(11(18)16-19)7-14-12(15-10)13-6-8-4-2-1-3-5-8/h1-5,7,19H,6H2,(H,16,18)(H2,13,14,15,17)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Thyroid peroxidase


(Homo sapiens (Human))		BDBM50015089
PNG
(2,N-Dihydroxy-benzamide | CHEMBL309339 | N,2-dihyd...)
Show SMILES ONC(=O)c1ccccc1O
Show InChI InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Lactoperoxidase


(Bos taurus (Bovine))		BDBM217354
PNG
(2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyr...)
Show SMILES ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50015089
PNG
(2,N-Dihydroxy-benzamide | CHEMBL309339 | N,2-dihyd...)
Show SMILES ONC(=O)c1ccccc1O
Show InChI InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
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n/an/a 2.50E+4n/an/an/an/a6.5n/a



University of Otago Christchurch



Assay Description
Assays were performed at 22 °C with 2 nM MPO and 10 μM hydrogen peroxide (H2O2) in 20 mM NaH2PO4 buffer, pH 6.5 containing 140 mM NaCl, 10 mM ta...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM217355
PNG
(4-benzyl-2-hydroxybenzenecarbohydroxamic acid (HX2...)
Show SMILES ONC(=O)c1ccc(Cc2ccccc2)cc1O
Show InChI InChI=1S/C14H13NO3/c16-13-9-11(6-7-12(13)14(17)15-18)8-10-4-2-1-3-5-10/h1-7,9,16,18H,8H2,(H,15,17)
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n/an/an/a 63n/an/an/a5.0n/a



University of Otago Christchurch



Assay Description
Binding kinetics were determined by surface plasmon resonance (SPR) using a Biacore S51 (Biacore, Uppsala, Sweden). MPO (50 μg/ml dissolved in 1...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM217354
PNG
(2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyr...)
Show SMILES ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
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n/an/an/a 15.8n/an/an/a5.0n/a



University of Otago Christchurch



Assay Description
Binding kinetics were determined by surface plasmon resonance (SPR) using a Biacore S51 (Biacore, Uppsala, Sweden). MPO (50 μg/ml dissolved in 1...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Myeloperoxidase


(Homo sapiens (Human))		BDBM217356
PNG
(2-(benzylamino)-6-oxo-3H-pyrimidine-5-carbohydroxa...)
Show SMILES ONC(=O)c1c[nH]c(NCc2ccccc2)nc1=O
Show InChI InChI=1S/C12H12N4O3/c17-10-9(11(18)16-19)7-14-12(15-10)13-6-8-4-2-1-3-5-8/h1-5,7,19H,6H2,(H,16,18)(H2,13,14,15,17)
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n/an/an/a 2.00E+3n/an/an/a5.0n/a



University of Otago Christchurch



Assay Description
Binding kinetics were determined by surface plasmon resonance (SPR) using a Biacore S51 (Biacore, Uppsala, Sweden). MPO (50 μg/ml dissolved in 1...

J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%