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PubMed code 28112927

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233201
PNG
(CHEMBL4101254)
Show SMILES Cc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233200
PNG
(CHEMBL4071772)
Show SMILES Ic1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233189
PNG
(CHEMBL4090451)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(C)cc1 |t:2|
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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233189
PNG
(CHEMBL4090451)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(C)cc1 |t:2|
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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 11n/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 o-nitrophenyl acetate as substrate monitored at 15 secs interval for...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233194
PNG
(CHEMBL4087100)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(Cl)cc1 |t:2|
Show InChI InChI=1S/C17H12ClNO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 13n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233199
PNG
(CHEMBL4098780)
Show SMILES Brc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
Show InChI InChI=1S/C16H9BrO3/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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 14n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233191
PNG
(CHEMBL4095556)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(Br)cc1 |t:2|
Show InChI InChI=1S/C17H12BrNO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 16n/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 o-nitrophenyl acetate as substrate monitored at 15 secs interval for...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233191
PNG
(CHEMBL4095556)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(Br)cc1 |t:2|
Show InChI InChI=1S/C17H12BrNO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 17n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233196
PNG
(CHEMBL2391135)
Show SMILES COc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:7|
Show InChI InChI=1S/C17H12O4/c1-20-11-6-8-12(9-7-11)21-16-10-15(18)17(19)14-5-3-2-4-13(14)16/h2-10H,1H3
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 18n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233193
PNG
(CHEMBL4062476)
Show SMILES COc1ccc(cc1)N(C)C1=CC(=O)C(=O)c2ccccc12 |t:11|
Show InChI InChI=1S/C18H15NO3/c1-19(12-7-9-13(22-2)10-8-12)16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-11H,1-2H3
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 18n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233194
PNG
(CHEMBL4087100)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(Cl)cc1 |t:2|
Show InChI InChI=1S/C17H12ClNO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 19n/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 o-nitrophenyl acetate as substrate monitored at 15 secs interval for...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233198
PNG
(CHEMBL4082280)
Show SMILES Clc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
Show InChI InChI=1S/C16H9ClO3/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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 19n/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 o-nitrophenyl acetate as substrate monitored at 15 secs interval for...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233195
PNG
(CHEMBL2391134)
Show SMILES O=C1C=C(Oc2ccccc2)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C16H10O3/c17-14-10-15(19-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(14)18/h1-10H
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 24n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50115730
PNG
(4-(Methyl-phenyl-amino)-[1,2]naphthoquinone | CHEM...)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccccc1 |t:2|
Show InChI InChI=1S/C17H13NO2/c1-18(12-7-3-2-4-8-12)15-11-16(19)17(20)14-10-6-5-9-13(14)15/h2-11H,1H3
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 32n/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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233200
PNG
(CHEMBL4071772)
Show SMILES Ic1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
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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 34n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233200
PNG
(CHEMBL4071772)
Show SMILES Ic1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
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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 34n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233190
PNG
(CHEMBL4104953)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(F)cc1 |t:2|
Show InChI InChI=1S/C17H12FNO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 38n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233197
PNG
(CHEMBL4060374)
Show SMILES Fc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
Show InChI InChI=1S/C16H9FO3/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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 45n/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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233201
PNG
(CHEMBL4101254)
Show SMILES Cc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
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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 62n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233201
PNG
(CHEMBL4101254)
Show SMILES Cc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
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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 62n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233193
PNG
(CHEMBL4062476)
Show SMILES COc1ccc(cc1)N(C)C1=CC(=O)C(=O)c2ccccc12 |t:11|
Show InChI InChI=1S/C18H15NO3/c1-19(12-7-9-13(22-2)10-8-12)16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-11H,1-2H3
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 82n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50115730
PNG
(4-(Methyl-phenyl-amino)-[1,2]naphthoquinone | CHEM...)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccccc1 |t:2|
Show InChI InChI=1S/C17H13NO2/c1-18(12-7-3-2-4-8-12)15-11-16(19)17(20)14-10-6-5-9-13(14)15/h2-11H,1H3
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 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
Cocaine esterase


(Homo sapiens (Human))		BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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 109n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233199
PNG
(CHEMBL4098780)
Show SMILES Brc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
Show InChI InChI=1S/C16H9BrO3/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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 110n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233198
PNG
(CHEMBL4082280)
Show SMILES Clc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
Show InChI InChI=1S/C16H9ClO3/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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 127n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233192
PNG
(CHEMBL4068175)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(I)cc1 |t:2|
Show InChI InChI=1S/C17H12INO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 148n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233190
PNG
(CHEMBL4104953)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(F)cc1 |t:2|
Show InChI InChI=1S/C17H12FNO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 163n/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 o-nitrophenyl acetate as substrate monitored at 15 secs interval for...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233197
PNG
(CHEMBL4060374)
Show SMILES Fc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:6|
Show InChI InChI=1S/C16H9FO3/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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 182n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233196
PNG
(CHEMBL2391135)
Show SMILES COc1ccc(OC2=CC(=O)C(=O)c3ccccc23)cc1 |t:7|
Show InChI InChI=1S/C17H12O4/c1-20-11-6-8-12(9-7-11)21-16-10-15(18)17(19)14-5-3-2-4-13(14)16/h2-10H,1H3
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 196n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233195
PNG
(CHEMBL2391134)
Show SMILES O=C1C=C(Oc2ccccc2)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C16H10O3/c17-14-10-15(19-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(14)18/h1-10H
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 200n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233192
PNG
(CHEMBL4068175)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(I)cc1 |t:2|
Show InChI InChI=1S/C17H12INO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 284n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50233192
PNG
(CHEMBL4068175)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(I)cc1 |t:2|
Show InChI InChI=1S/C17H12INO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 400n/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
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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 1.22E+3n/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
Cocaine esterase


(Homo sapiens (Human))		BDBM50233191
PNG
(CHEMBL4095556)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(Br)cc1 |t:2|
Show InChI InChI=1S/C17H12BrNO2/c1-19(12-8-6-11(18)7-9-12)15-10-16(20)17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
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 1.84E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva...

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
* indicates data uncertainty>20%