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Compile Data Set for Download or QSAR

Found 303 hits of affinity data for UniProtKB/TrEMBL: P15559   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50316155
PNG
(CHEMBL357217 | ES-936)
Show SMILES COC1=CC(=O)c2c(c(COc3ccc(cc3)[N+]([O-])=O)c(C)n2C)C1=O
Show InChI InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
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450n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 expressed in Escherichia coli using DCPIP as substrate assessed as rate of reduction of DCPIP in presence of NAD...


J Med Chem 61: 6983-7003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00124
BindingDB Entry DOI: 10.7270/Q2N0192H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35536
PNG
(symmetric dicoumarol analogue, 12)
Show SMILES Oc1c(Cc2c(O)c3ccc4ccccc4c3oc2=O)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C27H16O6/c28-22-18-11-9-14-5-1-3-7-16(14)24(18)32-26(30)20(22)13-21-23(29)19-12-10-15-6-2-4-8-17(15)25(19)33-27(21)31/h1-12,28-29H,13H2
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n/an/a 0.180n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50466800
PNG
(CHEMBL4290035)
Show SMILES COc1cccc(\C=C\C(=O)c2c(O)c3ccc(OC)cc3oc2=O)c1
Show InChI InChI=1S/C20H16O6/c1-24-13-5-3-4-12(10-13)6-9-16(21)18-19(22)15-8-7-14(25-2)11-17(15)26-20(18)23/h3-11,22H,1-2H3/b9-6+
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n/an/a 0.230n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...


Eur J Med Chem 127: 828-839 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.062
BindingDB Entry DOI: 10.7270/Q24X5BGG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50466796
PNG
(CHEMBL4282511)
Show SMILES Oc1ccc(\C=C\C(=O)c2c(O)c3ccccc3oc2=O)cc1
Show InChI InChI=1S/C18H12O5/c19-12-8-5-11(6-9-12)7-10-14(20)16-17(21)13-3-1-2-4-15(13)23-18(16)22/h1-10,19,21H/b10-7+
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n/an/a 0.320n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...


Eur J Med Chem 127: 828-839 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.062
BindingDB Entry DOI: 10.7270/Q24X5BGG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 0.350n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...


Eur J Med Chem 127: 828-839 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.062
BindingDB Entry DOI: 10.7270/Q24X5BGG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35534
PNG
(symmetric dicoumarol analogue, 10)
Show SMILES Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C
Show InChI InChI=1S/C23H20O6/c1-10-5-14-18(7-12(10)3)28-22(26)16(20(14)24)9-17-21(25)15-6-11(2)13(4)8-19(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
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n/an/a 0.410n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35537
PNG
(symmetric dicoumarol analogue, 13)
Show SMILES Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
Show InChI InChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
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n/an/a 0.420n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50466798
PNG
(CHEMBL4280515)
Show SMILES COc1cccc(\C=C\C(=O)c2c(O)c3cc(C)c(C)cc3oc2=O)c1
Show InChI InChI=1S/C21H18O5/c1-12-9-16-18(10-13(12)2)26-21(24)19(20(16)23)17(22)8-7-14-5-4-6-15(11-14)25-3/h4-11,23H,1-3H3/b8-7+
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n/an/a 0.480n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...


Eur J Med Chem 127: 828-839 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.062
BindingDB Entry DOI: 10.7270/Q24X5BGG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50466797
PNG
(CHEMBL2237988)
Show SMILES Oc1c(C(=O)\C=C\c2ccc(Cl)cc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C18H11ClO4/c19-12-8-5-11(6-9-12)7-10-14(20)16-17(21)13-3-1-2-4-15(13)23-18(16)22/h1-10,21H/b10-7+
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n/an/a 0.690n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...


Eur J Med Chem 127: 828-839 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.062
BindingDB Entry DOI: 10.7270/Q24X5BGG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50466799
PNG
(CHEMBL4281681)
Show SMILES Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(NC(=S)NCCCCCCOc4ccc(\C=C\C(=O)c5c(O)c6ccccc6oc5=O)cc4)ccc23)c1
Show InChI InChI=1S/C45H36N2O10S/c48-28-13-18-34-38(24-28)55-39-25-29(49)14-19-35(39)45(34)33-17-12-27(23-32(33)42(52)57-45)47-44(58)46-21-5-1-2-6-22-54-30-15-9-26(10-16-30)11-20-36(50)40-41(51)31-7-3-4-8-37(31)56-43(40)53/h3-4,7-20,23-25,48-49,51H,1-2,5-6,21-22H2,(H2,46,47,58)/b20-11+
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n/an/a 0.980n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...


Eur J Med Chem 127: 828-839 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.062
BindingDB Entry DOI: 10.7270/Q24X5BGG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35544
PNG
(4-hydroxy-2H-chromen-2-one core, 20)
Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C24H16O3/c25-22-20-12-11-17-6-3-4-8-19(17)23(20)27-24(26)21(22)14-15-9-10-16-5-1-2-7-18(16)13-15/h1-13,25H,14H2
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n/an/a 2.20n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35541
PNG
(4-hydroxy-2H-chromen-2-one core, 17)
Show SMILES Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-9-18-20(10-14(13)2)25-22(24)19(21(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,23H,12H2,1-2H3
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n/an/a 2.5n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 2.60n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35527
PNG
(symmetric dicoumarol analogue, 3)
Show SMILES COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c12
Show InChI InChI=1S/C21H16O8/c1-26-12-5-3-7-14-16(12)18(22)10(20(24)28-14)9-11-19(23)17-13(27-2)6-4-8-15(17)29-21(11)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 2.80n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35531
PNG
(symmetric dicoumarol analogue, 7)
Show SMILES Oc1c(Cc2c(O)c3ccc(F)cc3oc2=O)c(=O)oc2cc(F)ccc12
Show InChI InChI=1S/C19H10F2O6/c20-8-1-3-10-14(5-8)26-18(24)12(16(10)22)7-13-17(23)11-4-2-9(21)6-15(11)27-19(13)25/h1-6,22-23H,7H2
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n/an/a 3.80n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35530
PNG
(symmetric dicoumarol analogue, 6)
Show SMILES Oc1c(Cc2c(O)c3cc(F)ccc3oc2=O)c(=O)oc2ccc(F)cc12
Show InChI InChI=1S/C19H10F2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2
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n/an/a 4.5n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35533
PNG
(symmetric dicoumarol analogue, 9)
Show SMILES Oc1c(Cc2c(O)c3cc(Br)cc(Br)c3oc2=O)c(=O)oc2c(Br)cc(Br)cc12
Show InChI InChI=1S/C19H8Br4O6/c20-6-1-8-14(24)10(18(26)28-16(8)12(22)3-6)5-11-15(25)9-2-7(21)4-13(23)17(9)29-19(11)27/h1-4,24-25H,5H2
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n/an/a 4.90n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35525
PNG
(3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...)
Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
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n/an/a 5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055714
PNG
(3-(4,7-dihydroxy-2-oxo-2H-3-chromenylmethyl)-4,7-d...)
Show SMILES Oc1ccc2c(O)c(Cc3c(O)c4ccc(O)cc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C19H12O8/c20-8-1-3-10-14(5-8)26-18(24)12(16(10)22)7-13-17(23)11-4-2-9(21)6-15(11)27-19(13)25/h1-6,20-23H,7H2
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n/an/a 5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35529
PNG
(symmetric dicoumarol analogue, 5)
Show SMILES COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C21H16O8/c1-26-10-3-5-12-16(7-10)28-20(24)14(18(12)22)9-15-19(23)13-6-4-11(27-2)8-17(13)29-21(15)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 6n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35547
PNG
(4-hydroxy-2H-chromen-2-one core, 23)
Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C24H16O3/c25-23-20(14-15-9-10-16-5-1-2-7-18(16)13-15)24(26)27-21-12-11-17-6-3-4-8-19(17)22(21)23/h1-13,25H,14H2
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n/an/a 6n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35546
PNG
(4-hydroxy-2H-chromen-2-one core, 22)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C24H16O3/c25-23-20(14-17-9-5-8-15-6-1-3-10-18(15)17)24(26)27-21-13-12-16-7-2-4-11-19(16)22(21)23/h1-13,25H,14H2
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n/an/a 6.30n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35543
PNG
(4-hydroxy-2H-chromen-2-one core, 19)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C24H16O3/c25-22-20-13-12-16-7-2-4-11-19(16)23(20)27-24(26)21(22)14-17-9-5-8-15-6-1-3-10-18(15)17/h1-13,25H,14H2
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n/an/a 6.30n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35540
PNG
(4-hydroxy-2H-chromen-2-one core, 16)
Show SMILES Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3
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n/an/a 7.70n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35532
PNG
(symmetric dicoumarol analogue, 8)
Show SMILES Oc1c(Cc2c(O)c3cc(Cl)ccc3oc2=O)c(=O)oc2ccc(Cl)cc12
Show InChI InChI=1S/C19H10Cl2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2
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n/an/a 9n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35552
PNG
(4-hydroxy-2H-chromen-2-one core, 29)
Show SMILES Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
Show InChI InChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3
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n/an/a 9.90n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35528
PNG
(symmetric dicoumarol analogue, 4)
Show SMILES COc1ccc2oc(=O)c(Cc3c(O)c4cc(OC)ccc4oc3=O)c(O)c2c1
Show InChI InChI=1S/C21H16O8/c1-26-10-3-5-16-12(7-10)18(22)14(20(24)28-16)9-15-19(23)13-8-11(27-2)4-6-17(13)29-21(15)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 11n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35526
PNG
(symmetric dicoumarol analogue, 2)
Show SMILES Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
Show InChI InChI=1S/C21H16O6/c1-10-3-5-16-12(7-10)18(22)14(20(24)26-16)9-15-19(23)13-8-11(2)4-6-17(13)27-21(15)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 14n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35550
PNG
(4-hydroxy-2H-chromen-2-one core, 26)
Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccccc12
Show InChI InChI=1S/C20H14O3/c21-19-16-7-3-4-8-18(16)23-20(22)17(19)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-11,21H,12H2
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n/an/a 14n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35548
PNG
(4-hydroxy-2H-chromen-2-one core, 24)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccc3ccccc3c12
Show InChI InChI=1S/C20H14O3/c21-19-16(12-13-6-2-1-3-7-13)20(22)23-17-11-10-14-8-4-5-9-15(14)18(17)19/h1-11,21H,12H2
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n/an/a 15n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35549
PNG
(4-hydroxy-2H-chromen-2-one core, 25)
Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2ccccc12
Show InChI InChI=1S/C20H14O3/c21-19-16-10-3-4-11-18(16)23-20(22)17(19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,21H,12H2
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n/an/a 24n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35551
PNG
(4-hydroxy-2H-chromen-2-one core, 28)
Show SMILES Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1C
Show InChI InChI=1S/C18H16O3/c1-11-7-8-13(9-12(11)2)10-15-17(19)14-5-3-4-6-16(14)21-18(15)20/h3-9,19H,10H2,1-2H3
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n/an/a 31n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35545
PNG
(4-hydroxy-2H-chromen-2-one core, 21)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2c1ccc1ccccc21
Show InChI InChI=1S/C20H14O3/c21-18-16-11-10-14-8-4-5-9-15(14)19(16)23-20(22)17(18)12-13-6-2-1-3-7-13/h1-11,21H,12H2
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n/an/a 35n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35527
PNG
(symmetric dicoumarol analogue, 3)
Show SMILES COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c12
Show InChI InChI=1S/C21H16O8/c1-26-12-5-3-7-14-16(12)18(22)10(20(24)28-14)9-11-19(23)17-13(27-2)6-4-8-15(17)29-21(11)25/h3-8,22-23H,9H2,1-2H3
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n/an/a 38n/an/an/an/a7.525



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35542
PNG
(4-hydroxy-2H-chromen-2-one core, 18)
Show SMILES Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C
Show InChI InChI=1S/C18H16O3/c1-11-8-14-16(9-12(11)2)21-18(20)15(17(14)19)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
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n/an/a 39n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35535
PNG
(symmetric dicoumarol analogue, 11)
Show SMILES COc1cc2oc(=O)c(Cc3c(O)c4cc(OC)c(OC)cc4oc3=O)c(O)c2cc1OC
Show InChI InChI=1S/C23H20O10/c1-28-16-6-10-14(8-18(16)30-3)32-22(26)12(20(10)24)5-13-21(25)11-7-17(29-2)19(31-4)9-15(11)33-23(13)27/h6-9,24-25H,5H2,1-4H3
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n/an/a 62n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50309775
PNG
(5-(isopentylamino)-6H-[1,2,3]triazolo[4,5,1-de]acr...)
Show SMILES CC(C)CCNc1ccc2nnn3c2c1c(=O)c1ccccc31
Show InChI InChI=1S/C18H18N4O/c1-11(2)9-10-19-13-7-8-14-17-16(13)18(23)12-5-3-4-6-15(12)22(17)21-20-14/h3-8,11,19H,9-10H2,1-2H3
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n/an/a 92n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 by spectrophotometry


Bioorg Med Chem 18: 696-706 (2010)


Article DOI: 10.1016/j.bmc.2009.11.059
BindingDB Entry DOI: 10.7270/Q2CC10TZ
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50309777
PNG
(5-(2-(dimethylamino)ethylamino)-6H-[1,2,3]triazolo...)
Show SMILES C[N+](C)([O-])CCNc1ccc2nnn3c2c1c(=O)c1ccccc31
Show InChI InChI=1S/C17H17N5O2/c1-22(2,24)10-9-18-12-7-8-13-16-15(12)17(23)11-5-3-4-6-14(11)21(16)20-19-13/h3-8,18H,9-10H2,1-2H3
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n/an/a 94n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 by spectrophotometry


Bioorg Med Chem 18: 696-706 (2010)


Article DOI: 10.1016/j.bmc.2009.11.059
BindingDB Entry DOI: 10.7270/Q2CC10TZ
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35537
PNG
(symmetric dicoumarol analogue, 13)
Show SMILES Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
Show InChI InChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
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n/an/a 96n/an/an/an/a7.525



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055695
PNG
(3-[4-dimethylaminophenyl(4-hydroxy-2-oxo-2H-3-chro...)
Show SMILES CN(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3
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n/an/a 100n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50309771
PNG
(8-bromo-5-(isopentylamino)-6H-[1,2,3]triazolo[4,5,...)
Show SMILES CC(C)CCNc1ccc2nnn3c2c1c(=O)c1cc(Br)ccc31
Show InChI InChI=1S/C18H17BrN4O/c1-10(2)7-8-20-13-4-5-14-17-16(13)18(24)12-9-11(19)3-6-15(12)23(17)22-21-14/h3-6,9-10,20H,7-8H2,1-2H3
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n/an/a 107n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 by spectrophotometry


Bioorg Med Chem 18: 696-706 (2010)


Article DOI: 10.1016/j.bmc.2009.11.059
BindingDB Entry DOI: 10.7270/Q2CC10TZ
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM506
PNG
(3-({4-[bis(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]...)
Show SMILES Oc1c(C(c2ccc(cc2)C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C44H26O12/c45-37-23-9-1-5-13-27(23)53-41(49)33(37)31(34-38(46)24-10-2-6-14-28(24)54-42(34)50)21-17-19-22(20-18-21)32(35-39(47)25-11-3-7-15-29(25)55-43(35)51)36-40(48)26-12-4-8-16-30(26)56-44(36)52/h1-20,31-32,45-48H
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n/an/a 110n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50309766
PNG
(5-(2-(dimethylamino)ethylamino)-8-methoxy-6H-[1,2,...)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nnn2c13
Show InChI InChI=1S/C18H19N5O2/c1-22(2)9-8-19-13-5-6-14-17-16(13)18(24)12-10-11(25-3)4-7-15(12)23(17)21-20-14/h4-7,10,19H,8-9H2,1-3H3
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n/an/a 111n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 by spectrophotometry


Bioorg Med Chem 18: 696-706 (2010)


Article DOI: 10.1016/j.bmc.2009.11.059
BindingDB Entry DOI: 10.7270/Q2CC10TZ
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055694
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(2-naph...)
Show SMILES Oc1c(C(c2ccc3ccccc3c2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C29H18O6/c30-26-19-9-3-5-11-21(19)34-28(32)24(26)23(18-14-13-16-7-1-2-8-17(16)15-18)25-27(31)20-10-4-6-12-22(20)35-29(25)33/h1-15,23,30-31H
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n/an/a 140n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 in presence of BSA


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM2566
PNG
(3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
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n/an/a 144n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50309774
PNG
(5-(3-hydroxypropylamino)-8-bromo-6H-[1,2,3]triazol...)
Show SMILES OCCCNc1ccc2nnn3c2c1c(=O)c1cc(Br)ccc31
Show InChI InChI=1S/C16H13BrN4O2/c17-9-2-5-13-10(8-9)16(23)14-11(18-6-1-7-22)3-4-12-15(14)21(13)20-19-12/h2-5,8,18,22H,1,6-7H2
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n/an/a 145n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 by spectrophotometry


Bioorg Med Chem 18: 696-706 (2010)


Article DOI: 10.1016/j.bmc.2009.11.059
BindingDB Entry DOI: 10.7270/Q2CC10TZ
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50226820
PNG
(3-((9H-fluoren-3-yl)(4-hydroxy-2-oxo-2H-chromen-3-...)
Show SMILES Oc1c(C(c2ccc3Cc4ccccc4-c3c2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C32H20O6/c33-29-21-9-3-5-11-24(21)37-31(35)27(29)26(28-30(34)22-10-4-6-12-25(22)38-32(28)36)19-14-13-18-15-17-7-1-2-8-20(17)23(18)16-19/h1-14,16,26,33-34H,15H2
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n/an/a 150n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


J Med Chem 50: 6316-25 (2007)


Article DOI: 10.1021/jm070472p
BindingDB Entry DOI: 10.7270/Q2DV1JM1
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35541
PNG
(4-hydroxy-2H-chromen-2-one core, 17)
Show SMILES Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-9-18-20(10-14(13)2)25-22(24)19(21(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,23H,12H2,1-2H3
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n/an/a 167n/an/an/an/a7.525



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50309768
PNG
(5-(2-(dimethylamino)ethylamino)-8-fluoro-6H-[1,2,3...)
Show SMILES CN(C)CCNc1ccc2nnn3c2c1c(=O)c1cc(F)ccc31
Show InChI InChI=1S/C17H16FN5O/c1-22(2)8-7-19-12-4-5-13-16-15(12)17(24)11-9-10(18)3-6-14(11)23(16)21-20-13/h3-6,9,19H,7-8H2,1-2H3
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n/an/a 188n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 by spectrophotometry


Bioorg Med Chem 18: 696-706 (2010)


Article DOI: 10.1016/j.bmc.2009.11.059
BindingDB Entry DOI: 10.7270/Q2CC10TZ
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM35552
PNG
(4-hydroxy-2H-chromen-2-one core, 29)
Show SMILES Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
Show InChI InChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3
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n/an/a 192n/an/an/an/a7.525



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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