Compile Data Set for Download or QSAR
Found 43 Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3194
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29227(casimiroin analogue, 1p)
Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3
Affinity DataIC50: 100nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM9460(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
Affinity DataIC50: 270nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29229(casimiroin analogue, 1r)
Show SMILES COc1c(OC)c(OC)c2n(C)c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C15H19NO5/c1-8-7-9(17)16(2)11-10(8)12(18-3)14(20-5)15(21-6)13(11)19-4/h7H,1-6H3
Affinity DataIC50: 760nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29221(casimiroin analogue, 1j)
Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1
Show InChI InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3
Affinity DataIC50: 960nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM23926((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
Affinity DataIC50: 960nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29223(casimiroin analogue, 1l)
Show SMILES COc1ccc(OC)c2n(C)c(=O)cc(C)c12
Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
Affinity DataIC50: 960nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29213(casimiroin analogue, 1b)
Show SMILES Cc1cc(=O)n(C)c2c3OCOc3ccc12
Show InChI InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3
Affinity DataIC50: 1.25E+3nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29221(casimiroin analogue, 1j)
Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1
Show InChI InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3
Affinity DataIC50: 1.90E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29217(casimiroin analogue, 1f)
Show SMILES COc1cccc2c(C)cc(=O)n(C)c12
Show InChI InChI=1S/C12H13NO2/c1-8-7-11(14)13(2)12-9(8)5-4-6-10(12)15-3/h4-7H,1-3H3
Affinity DataIC50: 2.02E+3nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29225(casimiroin analogue, 1n)
Show SMILES COc1cc2c(C)cc(=O)n(C)c2c(OC)c1OC
Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3
Affinity DataIC50: 2.72E+3nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29210(casimiroin)
Show SMILES COc1cc(=O)n(C)c2c3OCOc3ccc12
Show InChI InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
Affinity DataIC50: 3.92E+3nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29223(casimiroin analogue, 1l)
Show SMILES COc1ccc(OC)c2n(C)c(=O)cc(C)c12
Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
Affinity DataIC50: 4.10E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29228(casimiroin analogue, 1q)
Show SMILES COc1c(OC)c(OC)c2c(C)cc(=O)[nH]c2c1OC
Show InChI InChI=1S/C14H17NO5/c1-7-6-8(16)15-10-9(7)11(17-2)13(19-4)14(20-5)12(10)18-3/h6H,1-5H3,(H,15,16)
Affinity DataIC50: 5.68E+3nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29219(casimiroin analogue, 1h)
Show SMILES COc1ccc2c(C)cc(=O)n(C)c2c1OC
Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3
Affinity DataIC50: 5.76E+3nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29217(casimiroin analogue, 1f)
Show SMILES COc1cccc2c(C)cc(=O)n(C)c12
Show InChI InChI=1S/C12H13NO2/c1-8-7-11(14)13(2)12-9(8)5-4-6-10(12)15-3/h4-7H,1-3H3
Affinity DataIC50: 5.80E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29226(casimiroin analogue, 1o)
Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-12-8(16-2)6-9(17-3)13(18-4)11(7)12/h5-6H,1-4H3,(H,14,15)
Affinity DataIC50: 6.00E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29213(casimiroin analogue, 1b)
Show SMILES Cc1cc(=O)n(C)c2c3OCOc3ccc12
Show InChI InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3
Affinity DataIC50: 6.20E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29225(casimiroin analogue, 1n)
Show SMILES COc1cc2c(C)cc(=O)n(C)c2c(OC)c1OC
Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3
Affinity DataIC50: 7.00E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29220(casimiroin analogue, 1i)
Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1
Show InChI InChI=1S/C12H13NO3/c1-7-4-11(14)13-12-9(7)5-8(15-2)6-10(12)16-3/h4-6H,1-3H3,(H,13,14)
Affinity DataIC50: 8.80E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29219(casimiroin analogue, 1h)
Show SMILES COc1ccc2c(C)cc(=O)n(C)c2c1OC
Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3
Affinity DataIC50: 9.30E+3nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29224(casimiroin analogue, 1m)
Show SMILES COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC
Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
Affinity DataIC50: 1.00E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29227(casimiroin analogue, 1p)
Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3
Affinity DataIC50: 1.08E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29222(casimiroin analogue, 1k)
Show SMILES COc1ccc(OC)c2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
Affinity DataIC50: 1.08E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29212(casimiroin analogue, 1a)
Show SMILES Cc1cc(=O)[nH]c2c3OCOc3ccc12
Show InChI InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
Affinity DataIC50: 1.08E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Affinity DataIC50: 1.13E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29226(casimiroin analogue, 1o)
Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-12-8(16-2)6-9(17-3)13(18-4)11(7)12/h5-6H,1-4H3,(H,14,15)
Affinity DataIC50: 1.48E+4nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29215(casimiroin analogue, 1d)
Show SMILES Cc1cc(=O)n(C)c2ccccc12
Show InChI InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3
Affinity DataIC50: 1.82E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29224(casimiroin analogue, 1m)
Show SMILES COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC
Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
Affinity DataIC50: 1.85E+4nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29216(casimiroin analogue, 1e)
Show SMILES COc1cccc2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C11H11NO2/c1-7-6-10(13)12-11-8(7)4-3-5-9(11)14-2/h3-6H,1-2H3,(H,12,13)
Affinity DataIC50: 2.41E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29222(casimiroin analogue, 1k)
Show SMILES COc1ccc(OC)c2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
Affinity DataIC50: 2.68E+4nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29218(casimiroin analogue, 1g)
Show SMILES COc1ccc2c(C)cc(=O)[nH]c2c1OC
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-11-8(7)4-5-9(15-2)12(11)16-3/h4-6H,1-3H3,(H,13,14)
Affinity DataIC50: 2.93E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29218(casimiroin analogue, 1g)
Show SMILES COc1ccc2c(C)cc(=O)[nH]c2c1OC
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-11-8(7)4-5-9(15-2)12(11)16-3/h4-6H,1-3H3,(H,13,14)
Affinity DataIC50: 3.15E+4nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29210(casimiroin)
Show SMILES COc1cc(=O)n(C)c2c3OCOc3ccc12
Show InChI InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
Affinity DataIC50: 5.41E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29220(casimiroin analogue, 1i)
Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1
Show InChI InChI=1S/C12H13NO3/c1-7-4-11(14)13-12-9(7)5-8(15-2)6-10(12)16-3/h4-6H,1-3H3,(H,13,14)
Affinity DataIC50: 9.13E+4nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29230(quinone, 12)
Show SMILES Cc1cc(=O)n(C)c2C(=O)C=CC(=O)c12
Show InChI InChI=1S/C11H9NO3/c1-6-5-9(15)12(2)11-8(14)4-3-7(13)10(6)11/h3-5H,1-2H3
Affinity DataIC50: 9.84E+4nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29212(casimiroin analogue, 1a)
Show SMILES Cc1cc(=O)[nH]c2c3OCOc3ccc12
Show InChI InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
Affinity DataIC50: 9.85E+4nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29216(casimiroin analogue, 1e)
Show SMILES COc1cccc2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C11H11NO2/c1-7-6-10(13)12-11-8(7)4-3-5-9(11)14-2/h3-6H,1-2H3,(H,12,13)
Affinity DataIC50: 1.06E+5nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29215(casimiroin analogue, 1d)
Show SMILES Cc1cc(=O)n(C)c2ccccc12
Show InChI InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3
Affinity DataIC50: 1.16E+5nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetAromatase(Homo sapiens (Human))
Purdue University

LigandPNGBDBM29214(casimiroin analogue, 1c | cid_69088)
Show SMILES Cc1cc(=O)[nH]c2ccccc12
Show InChI InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
Affinity DataIC50: 1.26E+5nMAssay Description:Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29229(casimiroin analogue, 1r)
Show SMILES COc1c(OC)c(OC)c2n(C)c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C15H19NO5/c1-8-7-9(17)16(2)11-10(8)12(18-3)14(20-5)15(21-6)13(11)19-4/h7H,1-6H3
Affinity DataIC50: 5.00E+5nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29230(quinone, 12)
Show SMILES Cc1cc(=O)n(C)c2C(=O)C=CC(=O)c12
Show InChI InChI=1S/C11H9NO3/c1-6-5-9(15)12(2)11-8(14)4-3-7(13)10(6)11/h3-5H,1-2H3
Affinity DataIC50: 5.00E+5nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29214(casimiroin analogue, 1c | cid_69088)
Show SMILES Cc1cc(=O)[nH]c2ccccc12
Show InChI InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
Affinity DataIC50: 5.00E+5nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Purdue University

LigandPNGBDBM29228(casimiroin analogue, 1q)
Show SMILES COc1c(OC)c(OC)c2c(C)cc(=O)[nH]c2c1OC
Show InChI InChI=1S/C14H17NO5/c1-7-6-8(16)15-10-9(7)11(17-2)13(19-4)14(20-5)12(10)18-3/h6H,1-5H3,(H,15,16)
Affinity DataIC50: 5.00E+5nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair