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Compile Data Set for Download or QSAR

Found 187 hits with Last Name = 'siegel' and Initial = 'd'   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50428068
PNG
(CHEMBL2322655 | Cinnabarinic acid)
Show SMILES Nc1c(C(O)=O)c2nc3c(cccc3oc2cc1=O)C(O)=O
Show InChI InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
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326n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus 6X-histidine-tagged indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as inhibition of L-...


J Med Chem 56: 3310-7 (2013)


Article DOI: 10.1021/jm400049z
BindingDB Entry DOI: 10.7270/Q29C6ZRX
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


(Homo sapiens (Human))
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)
NAD(P)H dehydrogenase [quinone] 1


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50327527
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(pyridin-4-yl)qu...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccncc1
Show InChI InChI=1S/C24H22BrN3O/c1-29-22-7-4-19-14-20(16-27-11-8-17-2-5-21(25)6-3-17)24(28-23(19)15-22)18-9-12-26-13-10-18/h2-7,9-10,12-15,27H,8,11,16H2,1H3
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n/an/a 44n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Bioorg Med Chem Lett 20: 5718-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.014
BindingDB Entry DOI: 10.7270/Q2N87B1H
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50327516
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(thiophen-3-yl)q...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 65n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Bioorg Med Chem Lett 20: 5718-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.014
BindingDB Entry DOI: 10.7270/Q2N87B1H
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50327528
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(pyridin-3-yl)qu...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C24H22BrN3O/c1-29-22-9-6-18-13-20(16-27-12-10-17-4-7-21(25)8-5-17)24(28-23(18)14-22)19-3-2-11-26-15-19/h2-9,11,13-15,27H,10,12,16H2,1H3
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Bioorg Med Chem Lett 20: 5718-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.014
BindingDB Entry DOI: 10.7270/Q2N87B1H
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50327540
PNG
(3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl...)
Show SMILES Oc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
Show InChI InChI=1S/C22H19BrN2OS/c23-19-3-1-15(2-4-19)7-9-24-13-18-11-17-12-20(26)5-6-21(17)25-22(18)16-8-10-27-14-16/h1-6,8,10-12,14,24,26H,7,9,13H2
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Bioorg Med Chem Lett 20: 5718-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.014
BindingDB Entry DOI: 10.7270/Q2N87B1H
More data for this
Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50327521
PNG
(2-(4-chlorophenyl)-N-((7-methoxy-2-(thiophen-3-yl)...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Cl)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21ClN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Bioorg Med Chem Lett 20: 5718-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.014
BindingDB Entry DOI: 10.7270/Q2N87B1H
More data for this
Ligand-Target Pair
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
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM21679
PNG
((2S,4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-e...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)C[C@H](C)C(O)=O
Show InChI InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31)/t15-,16+,17-,18-,19-,20+,21+,22+,23+,24-,26-,27-/m1/s1
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Bioorg Med Chem Lett 20: 5718-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.014
BindingDB Entry DOI: 10.7270/Q2N87B1H
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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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1 in presence of BSA


J Med Chem 50: 6316-25 (2007)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


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



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO1


J Med Chem 50: 6316-25 (2007)


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


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



University of Manchester



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


J Med Chem 52: 7142-56 (2009)


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


(Homo sapiens (Human))
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)
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))
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)
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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM21679
PNG
((2S,4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-e...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)C[C@H](C)C(O)=O
Show InChI InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31)/t15-,16+,17-,18-,19-,20+,21+,22+,23+,24-,26-,27-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Bioorg Med Chem Lett 20: 5718-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.014
BindingDB Entry DOI: 10.7270/Q2N87B1H
More data for this
Ligand-Target Pair
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