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PubMed code 28197313

Compile data set for download or QSAR
Found 17 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))		BDBM50210133
PNG
(CHEMBL3194273)
Show SMILES CN(C)c1ccc(\C=N\Nc2nncc3ccccc23)cc1
Show InChI InChI=1S/C17H17N5/c1-22(2)15-9-7-13(8-10-15)11-18-20-17-16-6-4-3-5-14(16)12-19-21-17/h3-12H,1-2H3,(H,20,21)/b18-11+
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n/an/a 80n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210137
PNG
(CHEMBL3883810)
Show SMILES OC\C=N\Nc1nncc2ccccc12
Show InChI InChI=1S/C10H10N4O/c15-6-5-11-13-10-9-4-2-1-3-8(9)7-12-14-10/h1-5,7,15H,6H2,(H,13,14)/b11-5+
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n/an/a 110n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210132
PNG
(CHEMBL3884025)
Show SMILES COc1ccc(\C=N\Nc2nncc3ccccc23)cc1O
Show InChI InChI=1S/C16H14N4O2/c1-22-15-7-6-11(8-14(15)21)9-17-19-16-13-5-3-2-4-12(13)10-18-20-16/h2-10,21H,1H3,(H,19,20)/b17-9+
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n/an/a 150n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210131
PNG
(CHEMBL3545483)
Show SMILES COc1cc(\C=N\Nc2nncc3ccccc23)ccc1O
Show InChI InChI=1S/C16H14N4O2/c1-22-15-8-11(6-7-14(15)21)9-17-19-16-13-5-3-2-4-12(13)10-18-20-16/h2-10,21H,1H3,(H,19,20)/b17-9+
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n/an/a 340n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210143
PNG
(CHEMBL3885085)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1O
Show InChI InChI=1S/C14H13N3O3/c1-20-13-3-2-10(8-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+
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n/an/a 430n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM223077
PNG
((E)-N'-(4'-Hydroxy-3-methoxybenzylidene)is...)
Show SMILES COc1cc(\C=N\NC(=O)c2ccncc2)ccc1O
Show InChI InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+
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n/an/a 460n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM81461
PNG
(CAS_86-54-4 | Hydralazine | Hydralazine (HZN) | NS...)
Show SMILES NNc1nncc2ccccc12
Show InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
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n/an/a 900n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM81461
PNG
(CAS_86-54-4 | Hydralazine | Hydralazine (HZN) | NS...)
Show SMILES NNc1nncc2ccccc12
Show InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
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n/an/a 900n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO (unknown origin)

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210138
PNG
(CHEMBL3884522)
Show SMILES COc1ccc(\C=N\Nc2ccc(F)cc2)cc1O
Show InChI InChI=1S/C14H13FN2O2/c1-19-14-7-2-10(8-13(14)18)9-16-17-12-5-3-11(15)4-6-12/h2-9,17-18H,1H3/b16-9+
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n/an/a 1.13E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210134
PNG
(CHEMBL3883787)
Show SMILES COc1cc(\C=N\Nc2ccc(F)cc2)ccc1O
Show InChI InChI=1S/C14H13FN2O2/c1-19-14-8-10(2-7-13(14)18)9-16-17-12-5-3-11(15)4-6-12/h2-9,17-18H,1H3/b16-9+
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n/an/a 1.20E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210135
PNG
(N''-(4-Dimethylaminobenzylidene)Isonicotinohydrazi...)
Show SMILES CN(C)c1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C15H16N4O/c1-19(2)14-5-3-12(4-6-14)11-17-18-15(20)13-7-9-16-10-8-13/h3-11H,1-2H3,(H,18,20)/b17-11+
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n/an/a 1.62E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210139
PNG
(CHEMBL3883225)
Show SMILES CN(C)c1ccc(\C=N\Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H16FN3/c1-19(2)15-9-3-12(4-10-15)11-17-18-14-7-5-13(16)6-8-14/h3-11,18H,1-2H3/b17-11+
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n/an/a 3.10E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO (unknown origin)

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210144
PNG
(CHEMBL3885290)
Show SMILES OC\C=N\NC(=O)c1ccncc1
Show InChI InChI=1S/C8H9N3O2/c12-6-5-10-11-8(13)7-1-3-9-4-2-7/h1-5,12H,6H2,(H,11,13)/b10-5+
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210145
PNG
(CHEMBL3884307)
Show SMILES NNc1ccc(F)cc1
Show InChI InChI=1S/C6H7FN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))		BDBM50210136
PNG
(CHEMBL3883935)
Show SMILES OC\C=N\Nc1ccc(F)cc1
Show InChI InChI=1S/C8H9FN2O/c9-7-1-3-8(4-2-7)11-10-5-6-12/h1-5,11-12H,6H2/b10-5+
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO

ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%