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Compile Data Set for Download or QSAR

Found 113 hits with Last Name = 'crundwell' and Initial = 'g'   
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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22859
PNG
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)
Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O
Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
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1.5n/an/an/an/an/an/an/an/a



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))
BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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2.20n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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2.5n/an/an/an/an/an/an/an/a



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))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
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5 -47.4n/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))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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5.60 -47.1n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171928
PNG
(1,2-Bis-(5-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1ccc(s1)C(=O)C(=O)c1ccc(Br)s1
Show InChI InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H
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7n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22859
PNG
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)
Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O
Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
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7.70 -46.3n/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))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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8n/an/an/an/an/an/an/an/a



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))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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14.7 -44.7n/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
Carboxylesterase 2


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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14.7n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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15.9n/an/an/an/an/an/an/an/a



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))
BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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30n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22853
PNG
(1,2-Dione-Based Compound, 10 | 1,2-dihydroacenapht...)
Show SMILES O=c1c2cccc3cccc(c23)c1=O
Show InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
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31 -42.9n/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))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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45.1n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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52 -41.6n/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))
BDBM22743
PNG
(1,2-bis(4-methoxyphenyl)ethane-1,2-dione | Benzil-...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
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70.2 -40.8n/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))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
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72 -40.8n/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
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50171924
PNG
(1,2-Di-naphthalen-2-yl-ethane-1,2-dione | 1,2-di(n...)
Show SMILES O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H14O2/c23-21(19-11-9-15-5-1-3-7-17(15)13-19)22(24)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H
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85n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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103n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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107 -39.8n/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))
BDBM50171926
PNG
(1,2-Di-pyridin-2-yl-ethane-1,2-dione | 1,2-di(pyri...)
Show SMILES O=C(C(=O)c1ccccn1)c1ccccn1
Show InChI InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H
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126n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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148 -39.0n/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
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50171926
PNG
(1,2-Di-pyridin-2-yl-ethane-1,2-dione | 1,2-di(pyri...)
Show SMILES O=C(C(=O)c1ccccn1)c1ccccn1
Show InChI InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H
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152n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22853
PNG
(1,2-Dione-Based Compound, 10 | 1,2-dihydroacenapht...)
Show SMILES O=c1c2cccc3cccc(c23)c1=O
Show InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
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170 -38.6n/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
Cholinesterases


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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190n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171928
PNG
(1,2-Bis-(5-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1ccc(s1)C(=O)C(=O)c1ccc(Br)s1
Show InChI InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H
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210n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171922
PNG
(1,2-Di-thiophen-2-yl-ethane-1,2-dione | 1,2-di(thi...)
Show SMILES O=C(C(=O)c1cccs1)c1cccs1
Show InChI InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
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212n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50171928
PNG
(1,2-Bis-(5-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1ccc(s1)C(=O)C(=O)c1ccc(Br)s1
Show InChI InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H
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237n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171924
PNG
(1,2-Di-naphthalen-2-yl-ethane-1,2-dione | 1,2-di(n...)
Show SMILES O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H14O2/c23-21(19-11-9-15-5-1-3-7-17(15)13-19)22(24)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H
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255n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22851
PNG
(1,2-Dione-Based Compound, 8 | 1,2-dihydronaphthale...)
Show SMILES O=C1C=Cc2ccccc2C1=O
Show InChI InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
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320n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171921
PNG
(1,2-Di-thiophen-3-yl-ethane-1,2-dione | 1,2-di(thi...)
Show SMILES O=C(C(=O)c1ccsc1)c1ccsc1
Show InChI InChI=1S/C10H6O2S2/c11-9(7-1-3-13-5-7)10(12)8-2-4-14-6-8/h1-6H
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365n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22848
PNG
(1,2-Dione-Based Compound, 5 | 1,2-bis(4-nitropheny...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H8N2O6/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H
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470 -36.1n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171926
PNG
(1,2-Di-pyridin-2-yl-ethane-1,2-dione | 1,2-di(pyri...)
Show SMILES O=C(C(=O)c1ccccn1)c1ccccn1
Show InChI InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H
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484n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22854
PNG
(1,2-Dione-Based Compound, 11 | 5,6-dinitro-1,2-dih...)
Show SMILES [O-][N+](=O)c1ccc2c3c(ccc([N+]([O-])=O)c13)c(=O)c2=O
Show InChI InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H
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570 -35.6n/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
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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573n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22854
PNG
(1,2-Dione-Based Compound, 11 | 5,6-dinitro-1,2-dih...)
Show SMILES [O-][N+](=O)c1ccc2c3c(ccc([N+]([O-])=O)c13)c(=O)c2=O
Show InChI InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H
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620 -35.4n/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
Cholinesterases


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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850n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171922
PNG
(1,2-Di-thiophen-2-yl-ethane-1,2-dione | 1,2-di(thi...)
Show SMILES O=C(C(=O)c1cccs1)c1cccs1
Show InChI InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
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874n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22854
PNG
(1,2-Dione-Based Compound, 11 | 5,6-dinitro-1,2-dih...)
Show SMILES [O-][N+](=O)c1ccc2c3c(ccc([N+]([O-])=O)c13)c(=O)c2=O
Show InChI InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H
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903n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22851
PNG
(1,2-Dione-Based Compound, 8 | 1,2-dihydronaphthale...)
Show SMILES O=C1C=Cc2ccccc2C1=O
Show InChI InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
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930 -34.4n/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
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50171922
PNG
(1,2-Di-thiophen-2-yl-ethane-1,2-dione | 1,2-di(thi...)
Show SMILES O=C(C(=O)c1cccs1)c1cccs1
Show InChI InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
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1.04E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171927
PNG
(1,2-Di-furan-2-yl-ethane-1,2-dione | 1,2-di(furan-...)
Show SMILES O=C(C(=O)c1ccco1)c1ccco1
Show InChI InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
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1.17E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22847
PNG
(1,2-Dione-Based Compound, 4 | 1,2-bis(4-ethoxyphen...)
Show SMILES CCOc1ccc(cc1)C(=O)C(=O)c1ccc(OCC)cc1
Show InChI InChI=1S/C18H18O4/c1-3-21-15-9-5-13(6-10-15)17(19)18(20)14-7-11-16(12-8-14)22-4-2/h5-12H,3-4H2,1-2H3
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1.42E+3 -33.4n/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))
BDBM22855
PNG
(1,2-Dione-Based Compound, 12 | 1-azatricyclo[6.3.1...)
Show SMILES O=C1N2CCCc3cccc(C1=O)c23
Show InChI InChI=1S/C11H9NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1,3,5H,2,4,6H2
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1.54E+3 -33.2n/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))
BDBM50171920
PNG
(2-Hydroxy-1,2-di-thiophen-2-yl-ethanone | CHEMBL19...)
Show SMILES OC(C(=O)c1cccs1)c1cccs1
Show InChI InChI=1/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
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1.66E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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1.67E+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 (Human))
BDBM22728
PNG
(2-hydroxy-1,2-diphenylethan-1-one | Benzoin | CHEM...)
Show SMILES OC(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
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2.22E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22851
PNG
(1,2-Dione-Based Compound, 8 | 1,2-dihydronaphthale...)
Show SMILES O=C1C=Cc2ccccc2C1=O
Show InChI InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
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2.29E+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
Factor XIIa


(Homo sapiens (Human))
BDBM22851
PNG
(1,2-Dione-Based Compound, 8 | 1,2-dihydronaphthale...)
Show SMILES O=C1C=Cc2ccccc2C1=O
Show InChI InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
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2.40E+3 -32.1n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171921
PNG
(1,2-Di-thiophen-3-yl-ethane-1,2-dione | 1,2-di(thi...)
Show SMILES O=C(C(=O)c1ccsc1)c1ccsc1
Show InChI InChI=1S/C10H6O2S2/c11-9(7-1-3-13-5-7)10(12)8-2-4-14-6-8/h1-6H
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2.41E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
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