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Compile Data Set for Download or QSAR

Found 58 hits of ph data with Target = 'Quinone reductase 1)'   
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
Quinone reductase 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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Article
PubMed
n/an/a 404n/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)
Quinone reductase 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)
Quinone reductase 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
Quinone reductase 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 3.30E+3n/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
Quinone reductase 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 790n/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)
Quinone reductase 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 1.60E+3n/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
Quinone reductase 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 1.15E+3n/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
Quinone reductase 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 6.25E+3n/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
Quinone reductase 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 6.30E+4n/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
Quinone reductase 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 233n/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)
Quinone reductase 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 1.50E+3n/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
Quinone reductase 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 370n/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)
Quinone reductase 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)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35538
PNG
(CHEMBL81697 | symmetric dicoumarol analogue, 14)
Show SMILES CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
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n/an/a 2.23E+4n/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
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35539
PNG
(symmetric dicoumarol analogue, 15)
Show SMILES CCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H18O6/c1-2-7-14(17-19(23)12-8-3-5-10-15(12)27-21(17)25)18-20(24)13-9-4-6-11-16(13)28-22(18)26/h3-6,8-11,14,23-24H,2,7H2,1H3
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n/an/a 5.32E+3n/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
Quinone reductase 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 1.10E+3n/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 (crystal)
Quinone reductase 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)
Quinone reductase 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 660n/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)
Quinone reductase 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 450n/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)
Quinone reductase 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 255n/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
Quinone reductase 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 880n/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
Quinone reductase 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 610n/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)
Quinone reductase 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 2.37E+3n/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)
Quinone reductase 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 465n/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)
Quinone reductase 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 1.52E+3n/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)
Quinone reductase 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 1.45E+3n/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)
Quinone reductase 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 3.20E+3n/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)
Quinone reductase 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 1.60E+3n/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
Quinone reductase 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)
Quinone reductase 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)
Quinone reductase 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)
Quinone reductase 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
Quinone reductase 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
Quinone reductase 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)
Quinone reductase 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
Quinone reductase 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
Quinone reductase 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
Quinone reductase 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
Quinone reductase 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)
Quinone reductase 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
Quinone reductase 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)
Quinone reductase 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)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35538
PNG
(CHEMBL81697 | symmetric dicoumarol analogue, 14)
Show SMILES CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
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PC cid
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Article
PubMed
n/an/a 1.22E+3n/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
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35539
PNG
(symmetric dicoumarol analogue, 15)
Show SMILES CCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C22H18O6/c1-2-7-14(17-19(23)12-8-3-5-10-15(12)27-21(17)25)18-20(24)13-9-4-6-11-16(13)28-22(18)26/h3-6,8-11,14,23-24H,2,7H2,1H3
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n/an/a 588n/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
Quinone reductase 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)
Quinone reductase 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)
Quinone reductase 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)
Quinone reductase 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)
Quinone reductase 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
Quinone reductase 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
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