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Compile Data Set for Download or QSAR

Found 158 hits with Last Name = 'whitehead' and Initial = 'rc'   
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))
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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UniChem
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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))
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))
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))
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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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))
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))
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))
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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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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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))
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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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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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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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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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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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))
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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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))
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))
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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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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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))
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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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))
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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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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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)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354527
PNG
(CHEMBL1836819)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c13
Show InChI InChI=1S/C19H20N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
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 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)
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 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)
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 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
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
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))
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)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354535
PNG
(CHEMBL1836822)
Show SMILES C[N+](C)([O-])CCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C18H18N4O3/c1-22(2,25)8-7-19-13-4-5-14-17-16(13)18(24)12-9-11(23)3-6-15(12)21(17)10-20-14/h3-6,9-10,19,23H,7-8H2,1-2H3
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n/an/a 42n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354530
PNG
(CHEMBL340884)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nc(C)n2c13
Show InChI InChI=1S/C20H22N4O2/c1-12-22-16-7-6-15(21-9-10-23(2)3)18-19(16)24(12)17-8-5-13(26-4)11-14(17)20(18)25/h5-8,11,21H,9-10H2,1-4H3
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n/an/a 46n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354539
PNG
(CHEMBL1836826)
Show SMILES Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c2n1c1ccc(Br)cc1c3=O
Show InChI InChI=1S/C19H19BrN4O2/c1-11-22-15-6-5-14(21-8-9-24(2,3)26)17-18(15)23(11)16-7-4-12(20)10-13(16)19(17)25/h4-7,10,21H,8-9H2,1-3H3
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n/an/a 47n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50008344
PNG
(5-(2-(diethylamino)ethylamino)-8-hydroxy-1-methyl-...)
Show SMILES CCN(CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(27)15-12-14(26)6-9-18(15)25(20)13(3)23-17/h6-9,12,22,26H,4-5,10-11H2,1-3H3
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n/an/a 54n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354538
PNG
(CHEMBL1836825)
Show SMILES Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c2n1c1ccccc1c3=O
Show InChI InChI=1S/C19H20N4O2/c1-12-21-15-9-8-14(20-10-11-23(2,3)25)17-18(15)22(12)16-7-5-4-6-13(16)19(17)24/h4-9,20H,10-11H2,1-3H3
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n/an/a 56n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354528
PNG
(CHEMBL125750)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3ncn2c13
Show InChI InChI=1S/C19H20N4O2/c1-22(2)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(25-3)4-7-16(13)23(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
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n/an/a 59n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354536
PNG
(CHEMBL1836823)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nc(C)n2c13
Show InChI InChI=1S/C20H22N4O3/c1-12-22-16-7-6-15(21-9-10-24(2,3)26)18-19(16)23(12)17-8-5-13(27-4)11-14(17)20(18)25/h5-8,11,21H,9-10H2,1-4H3
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n/an/a 73n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354532
PNG
(CHEMBL1836818)
Show SMILES CN(C)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(Br)ccc31
Show InChI InChI=1S/C19H19BrN4O/c1-11-22-15-6-5-14(21-8-9-23(2)3)17-18(15)24(11)16-7-4-12(20)10-13(16)19(17)25/h4-7,10,21H,8-9H2,1-3H3
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n/an/a 74n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354531
PNG
(CHEMBL1836817)
Show SMILES CN(C)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(F)ccc31
Show InChI InChI=1S/C19H19FN4O/c1-11-22-15-6-5-14(21-8-9-23(2)3)17-18(15)24(11)16-7-4-12(20)10-13(16)19(17)25/h4-7,10,21H,8-9H2,1-3H3
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n/an/a 83n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(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 83n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50317134
PNG
(5-(2-(dimethylamino)ethylamino)-1-methyl-6H-imidaz...)
Show SMILES CN(C)CCNc1ccc2nc(C)n3c2c1c(=O)c1ccccc31
Show InChI InChI=1S/C19H20N4O/c1-12-21-15-9-8-14(20-10-11-22(2)3)17-18(15)23(12)16-7-5-4-6-13(16)19(17)24/h4-9,20H,10-11H2,1-3H3
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n/an/a 90n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50008352
PNG
(5-(2-(dimethylamino)ethylamino)-8-hydroxy-1-methyl...)
Show SMILES CN(C)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Quinone reductase 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
Quinone reductase 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
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)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354534
PNG
(CHEMBL1836821)
Show SMILES C[N+](C)([O-])CCNc1ccc2ncn3c2c1c(=O)c1ccccc31
Show InChI InChI=1S/C18H18N4O2/c1-22(2,24)10-9-19-13-7-8-14-17-16(13)18(23)12-5-3-4-6-15(12)21(17)11-20-14/h3-8,11,19H,9-10H2,1-2H3
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n/an/a 96n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354537
PNG
(CHEMBL1836824)
Show SMILES Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c2n1c1ccc(F)cc1c3=O
Show InChI InChI=1S/C19H19FN4O2/c1-11-22-15-6-5-14(21-8-9-24(2,3)26)17-18(15)23(11)16-7-4-12(20)10-13(16)19(17)25/h4-7,10,21H,8-9H2,1-3H3
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n/an/a 97n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354529
PNG
(CHEMBL1836795)
Show SMILES CN(C)CCNc1ccc2ncn3c2c1c(=O)c1cc(F)ccc31
Show InChI InChI=1S/C18H17FN4O/c1-22(2)8-7-20-13-4-5-14-17-16(13)18(24)12-9-11(19)3-6-15(12)23(17)10-21-14/h3-6,9-10,20H,7-8H2,1-2H3
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Article
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n/an/a 97n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50309780
PNG
(5-(2-(dimethylamino)ethylamino)-8-methoxy-6H-[1,2,...)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nnn2c13
Show InChI InChI=1S/C18H19N5O3/c1-23(2,25)9-8-19-13-5-6-14-17-16(13)18(24)12-10-11(26-3)4-7-15(12)22(17)21-20-14/h4-7,10,19H,8-9H2,1-3H3
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n/an/a 98n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 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
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50309779
PNG
(5-(4-methoxyphenylamino)-6H-[1,2,3]triazolo[4,5,1-...)
Show SMILES COc1ccc(Nc2ccc3nnn4c3c2c(=O)c2ccccc42)cc1
Show InChI InChI=1S/C20H14N4O2/c1-26-13-8-6-12(7-9-13)21-15-10-11-16-19-18(15)20(25)14-4-2-3-5-17(14)24(19)23-22-16/h2-11,21H,1H3
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n/an/a 98n/an/an/an/an/an/a



University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 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
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354527
PNG
(CHEMBL1836819)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c13
Show InChI InChI=1S/C19H20N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
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n/an/a 98n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry in the presence of 2 uM BSA


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
Quinone reductase 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
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