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Compile Data Set for Download or QSAR

Found 15 hits of ph data with Target = 'Myeloperoxidase (MPO)'   
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 (MPO)


(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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PC cid
PC sid
UniChem
Article
PubMed
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 (MPO)


(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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PDB
Article
PubMed
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 (MPO)


(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
Article
PubMed
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
Myeloperoxidase (MPO)


(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
Article
PubMed
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
Myeloperoxidase (MPO)


(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
Article
PubMed
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
Myeloperoxidase (MPO)


(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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Article
PubMed
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 (MPO)


(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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Similars

Article
PubMed
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 (MPO)


(Homo sapiens (Human))
BDBM119872
PNG
(3‐(2‐ethoxypropyl)‐2‐sulfa...)
Show SMILES CCOC(C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)
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Article
PubMed
413n/an/an/an/an/an/a7.4n/a



Pfizer Worldwide Research and Development



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119874
PNG
(3‐[(2S)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m0/s1
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UniChem

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Article
PubMed
429n/an/an/an/an/an/a7.4n/a



Pfizer Worldwide Research and Development



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119873
PNG
(3‐[(2R)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
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PC sid
UniChem

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Article
PubMed
546n/an/an/an/an/an/a7.4n/a



Pfizer Worldwide Research and Development



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM92470
PNG
(2-Thioxanthine, TX5)
Show SMILES COCCn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C8H10N4O2S/c1-14-3-2-12-6-5(9-4-10-6)7(13)11-8(12)15/h4H,2-3H2,1H3,(H,9,10)(H,11,13,15)
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Article
PubMed
n/an/a 400n/an/an/an/a7.421



AstraZeneca R&D



Assay Description
The chlorination activity of MPO was determined by measuring the production of hypocholorous acid.


J Biol Chem 286: 37578-89 (2011)


Article DOI: 10.1074/jbc.M111.266981
BindingDB Entry DOI: 10.7270/Q2M32TCV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM92469
PNG
(2-Thioxanthine, TX4)
Show SMILES O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12
Show InChI InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
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Article
PubMed
n/an/a 200n/an/an/an/a7.421



AstraZeneca R&D



Assay Description
The chlorination activity of MPO was determined by measuring the production of hypocholorous acid.


J Biol Chem 286: 37578-89 (2011)


Article DOI: 10.1074/jbc.M111.266981
BindingDB Entry DOI: 10.7270/Q2M32TCV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM92468
PNG
(2-Thioxanthine, TX3)
Show SMILES O=c1[nH]c(=S)n(CC2CCCO2)c2nc[nH]c12
Show InChI InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)
PDB
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UniChem

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Article
PubMed
n/an/a 400n/an/an/an/a7.421



AstraZeneca R&D



Assay Description
The chlorination activity of MPO was determined by measuring the production of hypocholorous acid.


J Biol Chem 286: 37578-89 (2011)


Article DOI: 10.1074/jbc.M111.266981
BindingDB Entry DOI: 10.7270/Q2M32TCV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM92467
PNG
(2-Thioxanthine, TX2)
Show SMILES Fc1ccc(Cn2c3nc[nH]c3c(=O)[nH]c2=S)cc1
Show InChI InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)
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n/an/a 200n/an/an/an/a7.421



AstraZeneca R&D



Assay Description
The chlorination activity of MPO was determined by measuring the production of hypocholorous acid.


J Biol Chem 286: 37578-89 (2011)


Article DOI: 10.1074/jbc.M111.266981
BindingDB Entry DOI: 10.7270/Q2M32TCV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM92466
PNG
(2-Thioxanthine, TX1)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C9H12N4OS/c1-5(2)3-13-7-6(10-4-11-7)8(14)12-9(13)15/h4-5H,3H2,1-2H3,(H,10,11)(H,12,14,15)
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UniChem

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Article
PubMed
n/an/a 1.00E+3n/an/an/an/a7.421



AstraZeneca R&D



Assay Description
The chlorination activity of MPO was determined by measuring the production of hypocholorous acid.


J Biol Chem 286: 37578-89 (2011)


Article DOI: 10.1074/jbc.M111.266981
BindingDB Entry DOI: 10.7270/Q2M32TCV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)