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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'timson' and Initial = 'dj'   
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))
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))
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))
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))
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))
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))
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))
BDBM50055689
PNG
(12-(4-hydroxy-2-oxochromen-3-yl)-12H-5,10- dioxate...)
Show SMILES Oc1c(C2c3ccccc3Oc3c2c(=O)oc2ccccc32)c(=O)oc2ccccc12
Show InChI InChI=1S/C25H14O6/c26-22-14-8-2-5-11-17(14)30-24(27)20(22)19-13-7-1-4-10-16(13)29-23-15-9-3-6-12-18(15)31-25(28)21(19)23/h1-12,19,26H
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n/an/a 200n/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))
BDBM50226816
PNG
(4-Hydroxy-3-[(4-hydroxy-2-oxo-4a,8a-dihydro-2H-chr...)
Show SMILES COc1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C26H18O7/c1-31-15-12-10-14(11-13-15)20(21-23(27)16-6-2-4-8-18(16)32-25(21)29)22-24(28)17-7-3-5-9-19(17)33-26(22)30/h2-13,20,27-28H,1H3
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n/an/a 220n/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))
BDBM50226828
PNG
(7-(4-hydroxy-2-oxo-2H-chromen-3-yl)-6a,7-dihydro-4...)
Show SMILES Oc1c(C2C3C(=O)OC4C=CC=CC4=C3Oc3c2c(=O)oc2ccccc32)c(=O)oc2ccccc12 |w:3.2,4.4,8.7,c:9,11,14|
Show InChI InChI=1S/C28H16O8/c29-23-13-7-1-4-10-16(13)33-26(30)20(23)19-21-24(14-8-2-5-11-17(14)34-27(21)31)36-25-15-9-3-6-12-18(15)35-28(32)22(19)25/h1-12,17,19,21,29H
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n/an/a 250n/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))
BDBM50055711
PNG
(3-[4-di(4,7-dihydroxy-2-oxo-2H-3-chromenyl)methylp...)
Show SMILES Oc1ccc2c(O)c(C(c3ccc(cc3)C(c3c(O)c4ccc(O)cc4oc3=O)c3c(O)c4ccc(O)cc4oc3=O)c3c(O)c4ccc(O)cc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C44H26O16/c45-19-5-9-23-27(13-19)57-41(53)33(37(23)49)31(34-38(50)24-10-6-20(46)14-28(24)58-42(34)54)17-1-2-18(4-3-17)32(35-39(51)25-11-7-21(47)15-29(25)59-43(35)55)36-40(52)26-12-8-22(48)16-30(26)60-44(36)56/h1-16,31-32,45-52H
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n/an/a 250n/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))
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 350n/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))
BDBM50055716
PNG
(4-hydroxy-3-(4-hydroxy-2-oxo-2H-3-chromenyl{4-[2-p...)
Show SMILES Oc1c(C(c2ccc(\C=C\c3ccccc3)cc2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C33H22O6/c34-30-23-10-4-6-12-25(23)38-32(36)28(30)27(29-31(35)24-11-5-7-13-26(24)39-33(29)37)22-18-16-21(17-19-22)15-14-20-8-2-1-3-9-20/h1-19,27,34-35H/b15-14+
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n/an/a 350n/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))
BDBM50055706
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(3-quin...)
Show SMILES Oc1c(C(c2cnc3ccccc3c2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C28H17NO6/c30-25-17-8-2-5-11-20(17)34-27(32)23(25)22(16-13-15-7-1-4-10-19(15)29-14-16)24-26(31)18-9-3-6-12-21(18)35-28(24)33/h1-14,22,30-31H
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n/an/a 380n/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))
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 450n/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
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 450n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055691
PNG
(3-[3-di(4-hydroxy-2-oxo-2H-3-chromenyl)methylpheny...)
Show SMILES Oc1c(C(c2cccc(c2)C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C44H26O12/c45-37-23-12-1-5-16-27(23)53-41(49)33(37)31(34-38(46)24-13-2-6-17-28(24)54-42(34)50)21-10-9-11-22(20-21)32(35-39(47)25-14-3-7-18-29(25)55-43(35)51)36-40(48)26-15-4-8-19-30(26)56-44(36)52/h1-20,31-32,45-48H
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n/an/a 500n/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))
BDBM50055715
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(2-thie...)
Show SMILES Oc1c(C(c2cccs2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C23H14O6S/c24-20-12-6-1-3-8-14(12)28-22(26)18(20)17(16-10-5-11-30-16)19-21(25)13-7-2-4-9-15(13)29-23(19)27/h1-11,17,24-25H
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n/an/a 550n/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))
BDBM50226828
PNG
(7-(4-hydroxy-2-oxo-2H-chromen-3-yl)-6a,7-dihydro-4...)
Show SMILES Oc1c(C2C3C(=O)OC4C=CC=CC4=C3Oc3c2c(=O)oc2ccccc32)c(=O)oc2ccccc12 |w:3.2,4.4,8.7,c:9,11,14|
Show InChI InChI=1S/C28H16O8/c29-23-13-7-1-4-10-16(13)33-26(30)20(23)19-21-24(14-8-2-5-11-17(14)34-27(21)31)36-25-15-9-3-6-12-18(15)35-28(32)22(19)25/h1-12,17,19,21,29H
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n/an/a 600n/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))
BDBM50055689
PNG
(12-(4-hydroxy-2-oxochromen-3-yl)-12H-5,10- dioxate...)
Show SMILES Oc1c(C2c3ccccc3Oc3c2c(=O)oc2ccccc32)c(=O)oc2ccccc12
Show InChI InChI=1S/C25H14O6/c26-22-14-8-2-5-11-17(14)30-24(27)20(22)19-13-7-1-4-10-16(13)29-23-15-9-3-6-12-18(15)31-25(28)21(19)23/h1-12,19,26H
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n/an/a 650n/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))
BDBM50055708
PNG
(4-hydroxy-3-[4-hydroxy-3-methoxyphenyl(4-hydroxy-2...)
Show SMILES COc1cc(ccc1O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C26H18O8/c1-32-19-12-13(10-11-16(19)27)20(21-23(28)14-6-2-4-8-17(14)33-25(21)30)22-24(29)15-7-3-5-9-18(15)34-26(22)31/h2-12,20,27-29H,1H3
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n/an/a 650n/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))
BDBM50195867
PNG
(NSC645827)
Show SMILES C[NH+](C)CCNc1ccc2nnn3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C17H17N5O2/c1-21(2)8-7-18-12-4-5-13-16-15(12)17(24)11-9-10(23)3-6-14(11)22(16)20-19-13/h3-6,9,18,23H,7-8H2,1-2H3/p+1
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n/an/a 700n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055692
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(4-phen...)
Show SMILES Oc1c(C(c2ccc(cc2)-c2ccccc2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C31H20O6/c32-28-21-10-4-6-12-23(21)36-30(34)26(28)25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)27-29(33)22-11-5-7-13-24(22)37-31(27)35/h1-17,25,32-33H
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n/an/a 880n/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))
BDBM50055688
PNG
(3-[3,5-di(benzyloxy)phenyl(4-hydroxy-2-oxo-2H-3-ch...)
Show SMILES Oc1c(C(c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C39H28O8/c40-36-29-15-7-9-17-31(29)46-38(42)34(36)33(35-37(41)30-16-8-10-18-32(30)47-39(35)43)26-19-27(44-22-24-11-3-1-4-12-24)21-28(20-26)45-23-25-13-5-2-6-14-25/h1-21,33,40-41H,22-23H2
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n/an/a 1.25E+3n/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))
BDBM50055703
PNG
(3-[2-furyl(4-hydroxy-2-oxo-2H-3-chromenyl)methyl]-...)
Show SMILES Oc1c(C(c2ccco2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C23H14O7/c24-20-12-6-1-3-8-14(12)29-22(26)18(20)17(16-10-5-11-28-16)19-21(25)13-7-2-4-9-15(13)30-23(19)27/h1-11,17,24-25H
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n/an/a 1.30E+3n/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))
BDBM50055699
PNG
(4-[Bis-(4-hydroxy-2-oxo-2H-chromen-3-yl)-methyl]-b...)
Show SMILES OC(=O)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C26H16O8/c27-22-15-5-1-3-7-17(15)33-25(31)20(22)19(13-9-11-14(12-10-13)24(29)30)21-23(28)16-6-2-4-8-18(16)34-26(21)32/h1-12,19,27-28H,(H,29,30)
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n/an/a 1.70E+3n/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))
BDBM50195849
PNG
(CHEMBL221325 | NSC-354279)
Show SMILES Oc1cc2nc3ccccc3nc2c2c(O)c3ccccc3c(O)c12
Show InChI InChI=1S/C20H12N2O3/c23-15-9-14-18(22-13-8-4-3-7-12(13)21-14)17-16(15)19(24)10-5-1-2-6-11(10)20(17)25/h1-9,23-25H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50195872
PNG
(NSC339583)
Show SMILES Oc1cc(NCCC[NH+]2CCOCC2)c(O)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C21H22N2O5/c24-16-12-15(22-6-3-7-23-8-10-28-11-9-23)21(27)18-17(16)19(25)13-4-1-2-5-14(13)20(18)26/h1-2,4-5,12,22,24,27H,3,6-11H2/p+1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50226836
PNG
(3-((4-chlorophenyl)(4-hydroxy-2-oxo-2H-chromen-3-y...)
Show SMILES Oc1c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C25H15ClO6/c26-14-11-9-13(10-12-14)19(20-22(27)15-5-1-3-7-17(15)31-24(20)29)21-23(28)16-6-2-4-8-18(16)32-25(21)30/h1-12,19,27-28H
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n/an/a 2.20E+3n/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))
BDBM50055693
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(4-hydr...)
Show SMILES Oc1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C25H16O7/c26-14-11-9-13(10-12-14)19(20-22(27)15-5-1-3-7-17(15)31-24(20)29)21-23(28)16-6-2-4-8-18(16)32-25(21)30/h1-12,19,26-28H
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n/an/a 2.30E+3n/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))
BDBM50195857
PNG
(CHEMBL220048 | NSC-275420)
Show SMILES Cn1c2cc(O)ccc2c2c1c(O)cc1nc3ccccc3nc21
Show InChI InChI=1S/C19H13N3O2/c1-22-15-8-10(23)6-7-11(15)17-18-14(9-16(24)19(17)22)20-12-4-2-3-5-13(12)21-18/h2-9,23-24H,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50195866
PNG
(NSC339580)
Show SMILES OCC[NH+](CCO)CCCNc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Show InChI InChI=1S/C21H24N2O6/c24-10-8-23(9-11-25)7-3-6-22-15-12-16(26)17-18(21(15)29)20(28)14-5-2-1-4-13(14)19(17)27/h1-2,4-5,12,22,24-26,29H,3,6-11H2/p+1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50226833
PNG
(4-amino-2H-chromen-2-one | CHEMBL240482)
Show SMILES Nc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C9H7NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,10H2
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n/an/a 3.25E+3n/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))
BDBM50195871
PNG
(CHEMBL219898 | NSC-2113)
Show SMILES CCOc1ccc(OCC)cc1
Show InChI InChI=1S/C10H14O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5-8H,3-4H2,1-2H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50226830
PNG
(4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-i...)
Show SMILES CC(C)c1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
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n/an/a 3.50E+3n/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))
BDBM50055704
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(phenyl...)
Show SMILES Oc1c(C(c2ccccc2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C25H16O6/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19,26-27H
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n/an/a 4.20E+3n/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))
BDBM50055703
PNG
(3-[2-furyl(4-hydroxy-2-oxo-2H-3-chromenyl)methyl]-...)
Show SMILES Oc1c(C(c2ccco2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C23H14O7/c24-20-12-6-1-3-8-14(12)29-22(26)18(20)17(16-10-5-11-28-16)19-21(25)13-7-2-4-9-15(13)30-23(19)27/h1-11,17,24-25H
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n/an/a 5.90E+3n/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))
BDBM50055705
PNG
(3-[4,7-dihydroxy-2-oxo-2H-3-chromenyl(phenyl)methy...)
Show SMILES Oc1ccc2c(O)c(C(c3ccccc3)c3c(O)c4ccc(O)cc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C25H16O8/c26-13-6-8-15-17(10-13)32-24(30)20(22(15)28)19(12-4-2-1-3-5-12)21-23(29)16-9-7-14(27)11-18(16)33-25(21)31/h1-11,19,26-29H
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n/an/a 7.50E+3n/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))
BDBM50195862
PNG
(CHEMBL435920 | NSC-73410)
Show SMILES Nc1ccc(O)c2C(=O)c3c(N)cc(c(O)c3C(=O)c12)S(O)(=O)=O
Show InChI InChI=1S/C14H10N2O7S/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23/h1-3,17-18H,15-16H2,(H,21,22,23)
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055687
PNG
(3-[4,7-dihydroxy-2-oxo-2H-3-chromenyl(2-pyridyl)me...)
Show SMILES Oc1ccc2c(O)c(C(c3ccccn3)c3c(O)c4ccc(O)cc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C24H15NO8/c26-11-4-6-13-16(9-11)32-23(30)19(21(13)28)18(15-3-1-2-8-25-15)20-22(29)14-7-5-12(27)10-17(14)33-24(20)31/h1-10,18,26-29H
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n/an/a 8.00E+3n/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))
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 8.50E+3n/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))
BDBM50226816
PNG
(4-Hydroxy-3-[(4-hydroxy-2-oxo-4a,8a-dihydro-2H-chr...)
Show SMILES COc1ccc(cc1)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C26H18O7/c1-31-15-12-10-14(11-13-15)20(21-23(27)16-6-2-4-8-18(16)32-25(21)29)22-24(28)17-7-3-5-9-19(17)33-26(22)30/h2-13,20,27-28H,1H3
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n/an/a 8.70E+3n/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))
BDBM50195861
PNG
(CHEMBL223575 | NSC-106547)
Show SMILES COc1ccc(OC)c2cc3ccccc3cc12
Show InChI InChI=1S/C16H14O2/c1-17-15-7-8-16(18-2)14-10-12-6-4-3-5-11(12)9-13(14)15/h3-10H,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM83846
PNG
(5-(2-(dimethylamino)ethylamino)-8-hydroxy-6H-imida...)
Show SMILES Cl.CN(C)CCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C18H18N4O2.ClH/c1-21(2)8-7-19-13-4-5-14-17-16(13)18(24)12-9-11(23)3-6-15(12)22(17)10-20-14;/h3-6,9-10,19,23H,7-8H2,1-2H3;1H
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055708
PNG
(4-hydroxy-3-[4-hydroxy-3-methoxyphenyl(4-hydroxy-2...)
Show SMILES COc1cc(ccc1O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C26H18O8/c1-32-19-12-13(10-11-16(19)27)20(21-23(28)14-6-2-4-8-17(14)33-25(21)30)22-24(29)15-7-3-5-9-18(15)34-26(22)31/h2-12,20,27-29H,1H3
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n/an/a 1.00E+4n/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))
BDBM50055715
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(2-thie...)
Show SMILES Oc1c(C(c2cccs2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C23H14O6S/c24-20-12-6-1-3-8-14(12)28-22(26)18(20)17(16-10-5-11-30-16)19-21(25)13-7-2-4-9-15(13)29-23(19)27/h1-11,17,24-25H
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n/an/a 1.00E+4n/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))
BDBM50195851
PNG
(CHEMBL223007 | NSC-224124)
Show SMILES NC(=O)OCC1=C(COC(N)=O)C(=O)c2c(O)ccc(O)c2C1=O |c:5|
Show InChI InChI=1S/C14H12N2O8/c15-13(21)23-3-5-6(4-24-14(16)22)12(20)10-8(18)2-1-7(17)9(10)11(5)19/h1-2,17-18H,3-4H2,(H2,15,21)(H2,16,22)
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n/an/a 1.25E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50226833
PNG
(4-amino-2H-chromen-2-one | CHEMBL240482)
Show SMILES Nc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C9H7NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,10H2
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n/an/a 1.30E+4n/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))
BDBM50195869
PNG
(NSC316158)
Show SMILES OCC[NH2+]CCCNc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Show InChI InChI=1S/C19H20N2O5/c22-9-8-20-6-3-7-21-13-10-14(23)15-16(19(13)26)18(25)12-5-2-1-4-11(12)17(15)24/h1-2,4-5,10,20-23,26H,3,6-9H2/p+1
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n/an/a 1.75E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


Bioorg Med Chem Lett 16: 6246-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.015
BindingDB Entry DOI: 10.7270/Q2V988WG
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


(Homo sapiens (Human))
BDBM50055706
PNG
(4-hydroxy-3-[4-hydroxy-2-oxo-2H-3-chromenyl(3-quin...)
Show SMILES Oc1c(C(c2cnc3ccccc3c2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C28H17NO6/c30-25-17-8-2-5-11-20(17)34-27(32)23(25)22(16-13-15-7-1-4-10-19(15)29-14-16)24-26(31)18-9-3-6-12-21(18)35-28(24)33/h1-14,22,30-31H
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n/an/a 1.80E+4n/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))
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 2.00E+4n/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
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