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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 256.3
BDBM50371970
Wt: 238.2
BDBM50371959

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

Found 22 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
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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Article
PubMed
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))
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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PubMed
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))
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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PubMed
151n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 5 mins


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))
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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PubMed
191n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 5 mins


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


(Sus scrofa)
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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n/an/a 2.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of pig liver carboxylesterase after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
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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Article
PubMed
n/an/a 5.60n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of pig liver carboxylesterase after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
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
NCI pathway
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Article
PubMed
n/an/a 5.80n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
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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Article
PubMed
n/an/a 8.5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
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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PubMed
n/an/a 9.30n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of pig liver carboxylesterase after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
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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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
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
NCI pathway
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UniChem

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Article
PubMed
n/an/a 20n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Juvenile hormone esterase (JHE)


(Manduca sexta (Moths))
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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PubMed
n/an/a 22n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Manduca sexta juvenile hormone esterase


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB

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Article
PubMed
n/an/a 24n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
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
PDB

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PubMed
n/an/a 25n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of pig liver carboxylesterase after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
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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PubMed
n/an/a 30n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
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
NCI pathway
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PubMed
n/an/a 36n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
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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PubMed
n/an/a 65n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 1 after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(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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PubMed
n/an/a 230n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(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
PDB

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Article
PubMed
n/an/a 300n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Juvenile hormone esterase (JHE)


(Manduca sexta (Moths))
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
PDB

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PubMed
n/an/a 530n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Manduca sexta juvenile hormone esterase


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(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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PubMed
n/an/a 1.25E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH after 5 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(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
PDB

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Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH after 15 mins


Bioorg Med Chem 16: 2114-30 (2008)


Article DOI: 10.1016/j.bmc.2007.10.081
BindingDB Entry DOI: 10.7270/Q2K938DT
More data for this
Ligand-Target Pair