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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 160.1
BDBM81461
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Wt: 200.0
BDBM50106186
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Wt: 261.1
BDBM163679
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Wt: 295.1
BDBM163689
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Wt: 216.2
BDBM163686
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Wt: 297.1
BDBM163690
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Wt: 226.6
BDBM163694
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Wt: 215.0
BDBM163695
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Wt: 298.3
BDBM163693
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Wt: 282.3
BDBM163683
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Wt: 295.1
BDBM163682
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Wt: 214.6
BDBM163684
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Wt: 228.6
BDBM163685
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Wt: 231.2
BDBM163692
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Wt: 137.1
BDBM50336507
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Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

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

Found 40 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
Dihydrofolate reductase


(Mycobacterium tuberculosis)
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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KEGG

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1n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis dihydrofolate reductase


Antimicrob Agents Chemother 54: 3776-82 (2010)


Article DOI: 10.1128/AAC.00453-10
BindingDB Entry DOI: 10.7270/Q2F47PFS
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
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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7.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(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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1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2C19 evaluated using Tolbutamide


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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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3.60E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
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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5.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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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5.60E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by formation of 6-hydroxywarfarin


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(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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6.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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1.70E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2C8 measured by paclitaxel hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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3.74E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163679
PNG
(3,4‐Dichloro‐1‐benzothiophene...)
Show SMILES NNC(=O)c1sc2cccc(Cl)c2c1Cl
Show InChI InChI=1S/C9H6Cl2N2OS/c10-4-2-1-3-5-6(4)7(11)8(15-5)9(14)13-12/h1-3H,12H2,(H,13,14)
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n/an/a 220n/an/an/an/an/an/a



Oregon Health & Science University



Assay Description
Gel-based assays were performed by combining 4 無 of OGG1 (62.5 nM) with 1 無 of inhibitor or buffer. Substrate (5 無, 50 nM) was added to bring the ...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163683
PNG
(N'‐Cyclohexylidene‐3‐hydroxy...)
Show SMILES Oc1cc2ccccc2cc1C(=O)NN=C1CCCCC1
Show InChI InChI=1S/C17H18N2O2/c20-16-11-13-7-5-4-6-12(13)10-15(16)17(21)19-18-14-8-2-1-3-9-14/h4-7,10-11,20H,1-3,8-9H2,(H,19,21)
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n/an/a 290n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163694
PNG
(3‐Chloro‐1‐benzothiophene‐...)
Show SMILES NNC(=O)c1sc2ccccc2c1Cl
Show InChI InChI=1S/C9H7ClN2OS/c10-7-5-3-1-2-4-6(5)14-8(7)9(13)12-11/h1-4H,11H2,(H,12,13)
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n/an/a 300n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163683
PNG
(N'‐Cyclohexylidene‐3‐hydroxy...)
Show SMILES Oc1cc2ccccc2cc1C(=O)NN=C1CCCCC1
Show InChI InChI=1S/C17H18N2O2/c20-16-11-13-7-5-4-6-12(13)10-15(16)17(21)19-18-14-8-2-1-3-9-14/h4-7,10-11,20H,1-3,8-9H2,(H,19,21)
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n/an/a 340n/an/an/an/an/an/a



Oregon Health & Science University



Assay Description
Gel-based assays were performed by combining 4 無 of OGG1 (62.5 nM) with 1 無 of inhibitor or buffer. Substrate (5 無, 50 nM) was added to bring the ...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163679
PNG
(3,4‐Dichloro‐1‐benzothiophene...)
Show SMILES NNC(=O)c1sc2cccc(Cl)c2c1Cl
Show InChI InChI=1S/C9H6Cl2N2OS/c10-4-2-1-3-5-6(4)7(11)8(15-5)9(14)13-12/h1-3H,12H2,(H,13,14)
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n/an/a 350n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163695
PNG
(Benzoylhydrazine, P‐bromo (0151-Hy))
Show SMILES NNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
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n/an/a 390n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163682
PNG
(4‐Bromo‐N'‐cyclohexylidenebe...)
Show SMILES Brc1ccc(cc1)C(=O)NN=C1CCCCC1
Show InChI InChI=1S/C13H15BrN2O/c14-11-8-6-10(7-9-11)13(17)16-15-12-4-2-1-3-5-12/h6-9H,1-5H2,(H,16,17)
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n/an/a 610n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163682
PNG
(4‐Bromo‐N'‐cyclohexylidenebe...)
Show SMILES Brc1ccc(cc1)C(=O)NN=C1CCCCC1
Show InChI InChI=1S/C13H15BrN2O/c14-11-8-6-10(7-9-11)13(17)16-15-12-4-2-1-3-5-12/h6-9H,1-5H2,(H,16,17)
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n/an/a 630n/an/an/an/an/an/a



Oregon Health & Science University



Assay Description
Gel-based assays were performed by combining 4 無 of OGG1 (62.5 nM) with 1 無 of inhibitor or buffer. Substrate (5 無, 50 nM) was added to bring the ...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(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 (MPO)


(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
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163685
PNG
(2‐(4‐Chloro‐3,5‐dimethylph...)
Show SMILES Cc1cc(OCC(=O)NN)cc(C)c1Cl
Show InChI InChI=1S/C10H13ClN2O2/c1-6-3-8(4-7(2)10(6)11)15-5-9(14)13-12/h3-4H,5,12H2,1-2H3,(H,13,14)
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n/an/a 1.53E+3n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163686
PNG
(2‐(Naphthalen‐1‐yloxy)acetohydra...)
Show SMILES NNC(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C12H12N2O2/c13-14-12(15)8-16-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8,13H2,(H,14,15)
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n/an/a 1.56E+3n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163690
PNG
(3‐Bromo‐N'‐[(2Z)‐hexan...)
Show SMILES CCCC\C(C)=N/NC(=O)c1cccc(Br)c1
Show InChI InChI=1S/C13H17BrN2O/c1-3-4-6-10(2)15-16-13(17)11-7-5-8-12(14)9-11/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)/b15-10-
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n/an/a 2.13E+3n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163684
PNG
(2‐(3‐Chlorophenoxy)propanehydrazide (0...)
Show SMILES CC(Oc1cccc(Cl)c1)C(=O)NN
Show InChI InChI=1S/C9H11ClN2O2/c1-6(9(13)12-11)14-8-4-2-3-7(10)5-8/h2-6H,11H2,1H3,(H,12,13)
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n/an/a 3.38E+3n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163689
PNG
(3‐Bromo‐N'‐[(2Z)‐hex&#...)
Show SMILES C\C(CCC=C)=N\NC(=O)c1cccc(Br)c1
Show InChI InChI=1S/C13H15BrN2O/c1-3-4-6-10(2)15-16-13(17)11-7-5-8-12(14)9-11/h3,5,7-9H,1,4,6H2,2H3,(H,16,17)/b15-10-
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n/an/a 3.78E+3n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(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
MymA


(Mycobacterium tuberculosis)
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 4.90E+3n/an/an/an/an/an/a



Miranda House



Assay Description
Inhibition of MymA activity by INH was checked using different concentrations (012 μm) of INH, 100 μm of trimeth- ylamine and 5 mg of MymA...


Chem Biol Drug Des 89: 152-160 (2017)


Article DOI: 10.1111/cbdd.12840
BindingDB Entry DOI: 10.7270/Q2416VWG
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(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
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
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>2.50E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)


Bioorg Med Chem 22: 1938-47 (2014)


Article DOI: 10.1016/j.bmc.2014.01.030
BindingDB Entry DOI: 10.7270/Q2222W9G
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
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>2.50E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...


Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(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+4n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(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>5.00E+4n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM50106186
PNG
(4‐Bromobenzamide (0151-Am) | 4-Bromo-benzami...)
Show SMILES NC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
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n/an/a>5.00E+4n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163692
PNG
(ISOCARBOXAZID | Isocarboxazid (ICD) | Isocarboxazi...)
Show SMILES Cc1cc(no1)C(=O)NNCc1ccccc1
Show InChI InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
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n/an/a>5.00E+4n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(Homo sapiens (Human))
BDBM163693
PNG
(Nialamide)
Show SMILES O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
Show InChI InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
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n/an/a>5.00E+4n/an/an/an/a7.537



Oregon Health & Science University



Assay Description
A total of 4 無 of OGG1 (125 nM) was mixed with 1 無 of inhibitor. In a separate tube, 1 無 of freshly prepared 10 mM NaBH3CN (diluted in H2O) was mi...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
8-Oxoguanine DNA glycosylase-1 (OGG1)


(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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Oregon Health & Science University



Assay Description
Gel-based assays were performed by combining 4 無 of OGG1 (62.5 nM) with 1 無 of inhibitor or buffer. Substrate (5 無, 50 nM) was added to bring the ...


ACS Chem Biol 10: 2334-43 (2015)


Article DOI: 10.1021/acschembio.5b00452
BindingDB Entry DOI: 10.7270/Q22F7M6H
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
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>4.56E+5n/an/an/an/an/a37



Birla Institute of Technology & Science-Pilani, Hyderabad Campus



Assay Description
Isocitrate lyase activity was determined at 37°C by measuringthe formation of glyoxylate phenylhydrazone at 324 nm [Bai et al., Drug Dev. Res., 6...


J Enzyme Inhib Med Chem 25: 765-72 (2010)


Article DOI: 10.3109/14756360903425221
BindingDB Entry DOI: 10.7270/Q28914R3
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(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>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
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>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50106186
PNG
(4‐Bromobenzamide (0151-Am) | 4-Bromo-benzami...)
Show SMILES NC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
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n/an/a 2.20E+6n/an/an/an/an/an/a



Università di Perugia

Curated by ChEMBL


Assay Description
The compound was tested for poly(ADP-ribose)polymerase (PARP) inhibition


J Med Chem 44: 3786-94 (2001)


Article DOI: 10.1021/jm010116l
BindingDB Entry DOI: 10.7270/Q2B857DN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
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/an/an/a 450n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair