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Compile Data Set for Download or QSAR

Found 1246 hits with Last Name = 'potter' and Initial = 'pm'   
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))
BDBM50412684
PNG
(CHEMBL467451)
Show SMILES CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C13H25F3O4S/c1-2-3-4-5-6-7-8-9-10-21(19,20)11-12(17,18)13(14,15)16/h17-18H,2-11H2,1H3
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0.302n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412686
PNG
(CHEMBL467450)
Show SMILES CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C15H29F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-23(21,22)13-14(19,20)15(16,17)18/h19-20H,2-13H2,1H3
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0.398n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412687
PNG
(CHEMBL463556)
Show SMILES CCCCCCCCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-22(21)13-14(19,20)15(16,17)18/h19-20H,2-13H2,1H3
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0.398n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412685
PNG
(CHEMBL464002)
Show SMILES CCCCCCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1/C13H25F3O3S/c1-2-3-4-5-6-7-8-9-10-20(19)11-12(17,18)13(14,15)16/h17-18H,2-11H2,1H3
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0.501n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412692
PNG
(CHEMBL460807)
Show SMILES CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C11H21F3O4S/c1-2-3-4-5-6-7-8-19(17,18)9-10(15,16)11(12,13)14/h15-16H,2-9H2,1H3
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0.603n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412693
PNG
(CHEMBL460806)
Show SMILES CCCCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1/C11H21F3O3S/c1-2-3-4-5-6-7-8-18(17)9-10(15,16)11(12,13)14/h15-16H,2-9H2,1H3
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0.603n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412691
PNG
(CHEMBL449775)
Show SMILES CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C9H17F3O4S/c1-2-3-4-5-6-17(15,16)7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
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0.708n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350329
PNG
(CHEMBL1812859)
Show SMILES CCCCCCCCC(=O)C(=O)CCCCCCCC
Show InChI InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
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0.840n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412690
PNG
(CHEMBL449475)
Show SMILES CCCCCCOCC(O)(O)C(F)(F)F
Show InChI InChI=1S/C9H17F3O3/c1-2-3-4-5-6-15-7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
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1n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
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))
BDBM50350326
PNG
(CHEMBL1812864)
Show SMILES CCCCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H18O2/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
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2.19n/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
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))
BDBM50371959
PNG
(CHEMBL86668)
Show SMILES CCCCCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C12H21F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-10H2,1H3
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2.29n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
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
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 Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


J Nat Prod 76: 36-44 (2013)


Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350321
PNG
(CHEMBL1812856)
Show SMILES CCCCCC(=O)C(=O)CCCCC
Show InChI InChI=1S/C12H22O2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h3-10H2,1-2H3
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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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412694
PNG
(CHEMBL460808)
Show SMILES CCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1/C9H17F3O3S/c1-2-3-4-5-6-16(15)7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
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3.31n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371969
PNG
(CHEMBL270374)
Show SMILES CCCCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C13H23F3OS/c1-2-3-4-5-6-7-8-9-10-18-11-12(17)13(14,15)16/h2-11H2,1H3
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3.98n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22741
PNG
(1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione | ...)
Show SMILES Cc1ccc(cc1C)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
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4.10 -47.9n/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
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22733
PNG
(1,2-bis(4-bromophenyl)ethane-1,2-dione | Benzil-ba...)
Show SMILES Brc1ccc(cc1)C(=O)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
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4.10n/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))
BDBM50371970
PNG
(CHEMBL89506)
Show SMILES CCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
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4.17n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50233201
PNG
(CHEMBL4101254)
Show SMILES Cc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H12O3/c1-11-6-8-12(9-7-11)20-16-10-15(18)17(19)14-5-3-2-4-13(14)16/h2-10H,1H3
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4.40n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate


J Med Chem 60: 1568-1579 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01849
BindingDB Entry DOI: 10.7270/Q2FF3VMP
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50233200
PNG
(CHEMBL4071772)
Show SMILES Ic1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C16H9IO3/c17-10-5-7-11(8-6-10)20-15-9-14(18)16(19)13-4-2-1-3-12(13)15/h1-9H
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4.70n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate


J Med Chem 60: 1568-1579 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01849
BindingDB Entry DOI: 10.7270/Q2FF3VMP
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350327
PNG
(CHEMBL1812857)
Show SMILES CCCCCCC(=O)C(=O)CCCCCC
Show InChI InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3
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4.80n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350327
PNG
(CHEMBL1812857)
Show SMILES CCCCCCC(=O)C(=O)CCCCCC
Show InChI InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3
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4.80n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


J Nat Prod 76: 36-44 (2013)


Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50233189
PNG
(CHEMBL4090451)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(C)cc1
Show InChI InChI=1S/C18H15NO2/c1-12-7-9-13(10-8-12)19(2)16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-11H,1-2H3
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4.90n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate


J Med Chem 60: 1568-1579 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01849
BindingDB Entry DOI: 10.7270/Q2FF3VMP
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50209402
PNG
(1,2-bis(2,3-fluorophenyl)ethane-1,2-dione | CHEMBL...)
Show SMILES Fc1cccc(C(=O)C(=O)c2cccc(F)c2F)c1F
Show InChI InChI=1S/C14H6F4O2/c15-9-5-1-3-7(11(9)17)13(19)14(20)8-4-2-6-10(16)12(8)18/h1-6H
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4.98n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal carboxylesterase


Bioorg Med Chem 15: 3801-17 (2007)


Article DOI: 10.1016/j.bmc.2007.03.012
BindingDB Entry DOI: 10.7270/Q29G5MGV
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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5n/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
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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371971
PNG
(CHEMBL440542)
Show SMILES CCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
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5.25n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371973
PNG
(CHEMBL402615)
Show SMILES CCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C7H11F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h2-5H2,1H3
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5.37n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
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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5.60n/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))
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
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50350329
PNG
(CHEMBL1812859)
Show SMILES CCCCCCCCC(=O)C(=O)CCCCCCCC
Show InChI InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
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5.70n/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
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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6n/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: 1876-85 (2007)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412688
PNG
(CHEMBL510996)
Show SMILES OC(O)(CSCCc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C11H13F3O2S/c12-11(13,14)10(15,16)8-17-7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2
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6.03n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
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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6.10n/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))
BDBM50412689
PNG
(CHEMBL460809)
Show SMILES FC(F)(F)C(=O)CSCCc1ccccc1
Show InChI InChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
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6.46n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM50350328
PNG
(CHEMBL1812858)
Show SMILES CCCCCCCC(=O)C(=O)CCCCCCC
Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
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6.5n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350325
PNG
(CHEMBL1812863)
Show SMILES CCCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
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6.65n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350325
PNG
(CHEMBL1812863)
Show SMILES CCCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
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6.70n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


J Nat Prod 76: 36-44 (2013)


Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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6.90 -46.1n/an/an/an/an/a7.422



University of North Carolina at Chapel Hill



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


Chem Biol 10: 341-9 (2003)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2N014T9
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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371972
PNG
(CHEMBL270375)
Show SMILES CCCCCCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C15H27F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14(19)15(16,17)18/h2-13H2,1H3
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7.41n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350328
PNG
(CHEMBL1812858)
Show SMILES CCCCCCCC(=O)C(=O)CCCCCCC
Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
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7.60n/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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350328
PNG
(CHEMBL1812858)
Show SMILES CCCCCCCC(=O)C(=O)CCCCCCC
Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


J Nat Prod 76: 36-44 (2013)


Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ
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
Factor XIIa


(Homo sapiens (Human))
BDBM22748
PNG
(1-(4-methyl-3-nitrophenyl)-2-phenylethane-1,2-dion...)
Show SMILES Cc1ccc(cc1[N+]([O-])=O)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3
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7.90 -46.2n/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
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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7.94n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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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: 1876-85 (2007)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
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