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PubMed code 27341379

Compile data set for download or QSAR
Found 14 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
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201785
PNG
(CHEMBL3939072)
Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)-c1cn(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C29H24N4O3Se/c1-29(2)28(24-26(35)25(34)21-13-6-7-14-22(21)27(24)36-29)30-19-10-8-9-18(15-19)23-16-33(32-31-23)17-37-20-11-4-3-5-12-20/h3-16,28,30H,17H2,1-2H3
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PubMed
n/an/a 640n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201770
PNG
(CHEMBL3966682)
Show SMILES CC1(C)OC2=C(C1n1cc(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C23H19N3O3Se/c1-23(2)22(26-12-14(24-25-26)13-30-15-8-4-3-5-9-15)18-20(28)19(27)16-10-6-7-11-17(16)21(18)29-23/h3-12,22H,13H2,1-2H3
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Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201813
PNG
(CHEMBL584338)
Show SMILES CC1(C)OC2=C(C1Nc1ccc(F)c(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C20H15FN2O5/c1-20(2)19(22-10-7-8-13(21)14(9-10)23(26)27)15-17(25)16(24)11-5-3-4-6-12(11)18(15)28-20/h3-9,19,22H,1-2H3
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PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201797
PNG
(CHEMBL516585)
Show SMILES CC1(C)OC2=C(C1Nc1ccc(cc1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-7-9-12(10-8-11)22(25)26)15-17(24)16(23)13-5-3-4-6-14(13)18(15)27-20/h3-10,19,21H,1-2H3
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PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201786
PNG
(CHEMBL1098543)
Show SMILES COc1ccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c(c1)[N+]([O-])=O |c:8|
Show InChI InChI=1S/C21H18N2O6/c1-21(2)20(22-14-9-8-11(28-3)10-15(14)23(26)27)16-18(25)17(24)12-6-4-5-7-13(12)19(16)29-21/h4-10,20,22H,1-3H3
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PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201799
PNG
(CHEMBL238792)
Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-6-5-7-12(10-11)22(25)26)15-17(24)16(23)13-8-3-4-9-14(13)18(15)27-20/h3-10,19,21H,1-2H3
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PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201770
PNG
(CHEMBL3966682)
Show SMILES CC1(C)OC2=C(C1n1cc(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C23H19N3O3Se/c1-23(2)22(26-12-14(24-25-26)13-30-15-8-4-3-5-9-15)18-20(28)19(27)16-10-6-7-11-17(16)21(18)29-23/h3-12,22H,13H2,1-2H3
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PubMed
n/an/a>3.20E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201813
PNG
(CHEMBL584338)
Show SMILES CC1(C)OC2=C(C1Nc1ccc(F)c(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C20H15FN2O5/c1-20(2)19(22-10-7-8-13(21)14(9-10)23(26)27)15-17(25)16(24)11-5-3-4-6-12(11)18(15)28-20/h3-9,19,22H,1-2H3
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PubMed
n/an/a>3.20E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201786
PNG
(CHEMBL1098543)
Show SMILES COc1ccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c(c1)[N+]([O-])=O |c:8|
Show InChI InChI=1S/C21H18N2O6/c1-21(2)20(22-14-9-8-11(28-3)10-15(14)23(26)27)16-18(25)17(24)12-6-4-5-7-13(12)19(16)29-21/h4-10,20,22H,1-3H3
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PubMed
n/an/a>3.20E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201799
PNG
(CHEMBL238792)
Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-6-5-7-12(10-11)22(25)26)15-17(24)16(23)13-8-3-4-9-14(13)18(15)27-20/h3-10,19,21H,1-2H3
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PubMed
n/an/a>3.20E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201785
PNG
(CHEMBL3939072)
Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)-c1cn(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C29H24N4O3Se/c1-29(2)28(24-26(35)25(34)21-13-6-7-14-22(21)27(24)36-29)30-19-10-8-9-18(15-19)23-16-33(32-31-23)17-37-20-11-4-3-5-12-20/h3-16,28,30H,17H2,1-2H3
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PubMed
n/an/a>3.20E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50201797
PNG
(CHEMBL516585)
Show SMILES CC1(C)OC2=C(C1Nc1ccc(cc1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4|
Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-7-9-12(10-8-11)22(25)26)15-17(24)16(23)13-5-3-4-6-14(13)18(15)27-20/h3-10,19,21H,1-2H3
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PubMed
n/an/a>3.20E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Federal University of Minas Gerais

Curated by ChEMBL


Assay Description
Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...


Eur J Med Chem 122: 1-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.019
BindingDB Entry DOI: 10.7270/Q2NV9M74
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%