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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 86.0
BDBM22725
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Wt: 100.1
BDBM22765
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Wt: 100.1
BDBM22766
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Wt: 112.1
BDBM22767
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Wt: 112.1
BDBM22768
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Wt: 128.1
BDBM22769
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Wt: 112.1
BDBM22770
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Wt: 126.1
BDBM22771
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Wt: 126.1
BDBM22772
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Wt: 108.0
BDBM22774
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Wt: 143.1
BDBM22777
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Wt: 146.1
BDBM22852
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Wt: 144.2
BDBM50003616
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Wt: 114.1
BDBM50350318
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Wt: 142.1
BDBM50350319
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Displayed 1 to 15 (of 457 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 107 hits in this display   
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
Acetylcholinesterase


(Homo sapiens (human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
PDB
MMDB

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955n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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2.05E+3n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22852
PNG
(1,2-Dione-Based Compound, 9 | 2,3-dihydro-1H-inden...)
Show SMILES O=C1Cc2ccccc2C1=O
Show InChI InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
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2.63E+3n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50350319
PNG
(CHEMBL1812854)
Show SMILES CCCC(=O)C(=O)CCC
Show InChI InChI=1S/C8H14O2/c1-3-5-7(9)8(10)6-4-2/h3-6H2,1-2H3
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PubMed
4.67E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22852
PNG
(1,2-Dione-Based Compound, 9 | 2,3-dihydro-1H-inden...)
Show SMILES O=C1Cc2ccccc2C1=O
Show InChI InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
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PubMed
5.24E+3 -30.1n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22852
PNG
(1,2-Dione-Based Compound, 9 | 2,3-dihydro-1H-inden...)
Show SMILES O=C1Cc2ccccc2C1=O
Show InChI InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
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PubMed
5.47E+3 -30.0n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350319
PNG
(CHEMBL1812854)
Show SMILES CCCC(=O)C(=O)CCC
Show InChI InChI=1S/C8H14O2/c1-3-5-7(9)8(10)6-4-2/h3-6H2,1-2H3
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PubMed
8.06E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22767
PNG
(3-methylcyclopentane-1,2-dione | Benzil-related co...)
Show SMILES CC1CCC(=O)C1=O
Show InChI InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
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PubMed
1.57E+4n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22769
PNG
(Benzil-related compound, 47 | heptane-2,3-dione)
Show SMILES CCCCC(=O)C(C)=O
Show InChI InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
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PubMed
1.69E+4n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM50350319
PNG
(CHEMBL1812854)
Show SMILES CCCC(=O)C(=O)CCC
Show InChI InChI=1S/C8H14O2/c1-3-5-7(9)8(10)6-4-2/h3-6H2,1-2H3
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PubMed
1.78E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22725
PNG
(Butan-2,3-dione | butane-2,3-dione)
Show SMILES CC(=O)C(C)=O
Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
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PubMed
>1.00E+5>-22.8n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22765
PNG
(Benzil-related compound, 43 | pentane-2,3-dione)
Show SMILES CCC(=O)C(C)=O
Show InChI InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22766
PNG
(Benzil-related compound, 44 | pentane-2,4-dione)
Show SMILES CC(=O)CC(C)=O
Show InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22767
PNG
(3-methylcyclopentane-1,2-dione | Benzil-related co...)
Show SMILES CC1CCC(=O)C1=O
Show InChI InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22768
PNG
(2-methylcyclopentane-1,3-dione | Benzil-related co...)
Show SMILES CC1C(=O)CCC1=O
Show InChI InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22769
PNG
(Benzil-related compound, 47 | heptane-2,3-dione)
Show SMILES CCCCC(=O)C(C)=O
Show InChI InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22770
PNG
(Benzil-related compound, 49 | cyclohexane-1,3-dion...)
Show SMILES O=C1CCCC(=O)C1
Show InChI InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22771
PNG
(3-methylcyclohexane-1,2-dione | Benzil-related com...)
Show SMILES CC1CCCC(=O)C1=O
Show InChI InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22772
PNG
(2-methylcyclohexane-1,3-dione | Benzil-related com...)
Show SMILES CC1C(=O)CCCC1=O
Show InChI InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22777
PNG
(5,6-dimethylmorpholine-2,3-dione | Benzil-related ...)
Show SMILES CC1NC(=O)C(=O)OC1C
Show InChI InChI=1S/C6H9NO3/c1-3-4(2)10-6(9)5(8)7-3/h3-4H,1-2H3,(H,7,8)
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22725
PNG
(Butan-2,3-dione | butane-2,3-dione)
Show SMILES CC(=O)C(C)=O
Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22765
PNG
(Benzil-related compound, 43 | pentane-2,3-dione)
Show SMILES CCC(=O)C(C)=O
Show InChI InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22766
PNG
(Benzil-related compound, 44 | pentane-2,4-dione)
Show SMILES CC(=O)CC(C)=O
Show InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22767
PNG
(3-methylcyclopentane-1,2-dione | Benzil-related co...)
Show SMILES CC1CCC(=O)C1=O
Show InChI InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22768
PNG
(2-methylcyclopentane-1,3-dione | Benzil-related co...)
Show SMILES CC1C(=O)CCC1=O
Show InChI InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22770
PNG
(Benzil-related compound, 49 | cyclohexane-1,3-dion...)
Show SMILES O=C1CCCC(=O)C1
Show InChI InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22771
PNG
(3-methylcyclohexane-1,2-dione | Benzil-related com...)
Show SMILES CC1CCCC(=O)C1=O
Show InChI InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22772
PNG
(2-methylcyclohexane-1,3-dione | Benzil-related com...)
Show SMILES CC1C(=O)CCCC1=O
Show InChI InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22777
PNG
(5,6-dimethylmorpholine-2,3-dione | Benzil-related ...)
Show SMILES CC1NC(=O)C(=O)OC1C
Show InChI InChI=1S/C6H9NO3/c1-3-4(2)10-6(9)5(8)7-3/h3-4H,1-2H3,(H,7,8)
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22725
PNG
(Butan-2,3-dione | butane-2,3-dione)
Show SMILES CC(=O)C(C)=O
Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22765
PNG
(Benzil-related compound, 43 | pentane-2,3-dione)
Show SMILES CCC(=O)C(C)=O
Show InChI InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22766
PNG
(Benzil-related compound, 44 | pentane-2,4-dione)
Show SMILES CC(=O)CC(C)=O
Show InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22768
PNG
(2-methylcyclopentane-1,3-dione | Benzil-related co...)
Show SMILES CC1C(=O)CCC1=O
Show InChI InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22769
PNG
(Benzil-related compound, 47 | heptane-2,3-dione)
Show SMILES CCCCC(=O)C(C)=O
Show InChI InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22770
PNG
(Benzil-related compound, 49 | cyclohexane-1,3-dion...)
Show SMILES O=C1CCCC(=O)C1
Show InChI InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22771
PNG
(3-methylcyclohexane-1,2-dione | Benzil-related com...)
Show SMILES CC1CCCC(=O)C1=O
Show InChI InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22772
PNG
(2-methylcyclohexane-1,3-dione | Benzil-related com...)
Show SMILES CC1C(=O)CCCC1=O
Show InChI InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22774
PNG
(1,4-Benzoquinone | Benzil-related compound, 53 | C...)
Show SMILES O=C1C=CC(=O)C=C1
Show InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22777
PNG
(5,6-dimethylmorpholine-2,3-dione | Benzil-related ...)
Show SMILES CC1NC(=O)C(=O)OC1C
Show InChI InChI=1S/C6H9NO3/c1-3-4(2)10-6(9)5(8)7-3/h3-4H,1-2H3,(H,7,8)
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University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22725
PNG
(Butan-2,3-dione | butane-2,3-dione)
Show SMILES CC(=O)C(C)=O
Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
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University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22767
PNG
(3-methylcyclopentane-1,2-dione | Benzil-related co...)
Show SMILES CC1CCC(=O)C1=O
Show InChI InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
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University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22768
PNG
(2-methylcyclopentane-1,3-dione | Benzil-related co...)
Show SMILES CC1C(=O)CCC1=O
Show InChI InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22769
PNG
(Benzil-related compound, 47 | heptane-2,3-dione)
Show SMILES CCCCC(=O)C(C)=O
Show InChI InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22770
PNG
(Benzil-related compound, 49 | cyclohexane-1,3-dion...)
Show SMILES O=C1CCCC(=O)C1
Show InChI InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22765
PNG
(Benzil-related compound, 43 | pentane-2,3-dione)
Show SMILES CCC(=O)C(C)=O
Show InChI InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22766
PNG
(Benzil-related compound, 44 | pentane-2,4-dione)
Show SMILES CC(=O)CC(C)=O
Show InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
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University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22771
PNG
(3-methylcyclohexane-1,2-dione | Benzil-related com...)
Show SMILES CC1CCCC(=O)C1=O
Show InChI InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22772
PNG
(2-methylcyclohexane-1,3-dione | Benzil-related com...)
Show SMILES CC1C(=O)CCCC1=O
Show InChI InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
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