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PubMed code 23386702

Compile data set for download or QSAR
Found 10 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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088512
PNG
(CHEBI:59609 | CHEMBL3527338)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/s2
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PubMed
4.32E+3n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088513
PNG
(CHEMBL3526940)
Show SMILES O[C@H]1[C@H](OC(=O)[C@@H](N2CCc3sccc3C2)c2ccccc2Cl)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1/C21H22ClNO8S/c22-12-4-2-1-3-11(12)14(23-7-5-13-10(9-23)6-8-32-13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-4,6,8,14-18,21,24-26H,5,7,9H2,(H,27,28)/t14-,15-,16-,17+,18-,21-/s2
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2.48E+4n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088514
PNG
(CHEBI:88735 | CHEMBL3526740)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Show InChI InChI=1/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/s2
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3.55E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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3.63E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES1


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088516
PNG
(CHEMBL3526990)
Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Show InChI InChI=1/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14+,15+,16-,17+,20+/s2
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4.68E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088515
PNG
(CHEMBL3526991)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Show InChI InChI=1/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20-/s2
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7.07E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
NCI pathway
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7.90E+6n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES2


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088512
PNG
(CHEBI:59609 | CHEMBL3527338)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/s2
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n/an/a 1.96E+3n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Time-dependent inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP preincubated for 30 mins followed by 4NPA addition


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088512
PNG
(CHEBI:59609 | CHEMBL3527338)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/s2
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PubMed
n/an/a 2.27E+3n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Time-dependent inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP preincubated for 60 mins followed by 4NPA addition


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088512
PNG
(CHEBI:59609 | CHEMBL3527338)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/s2
PDB

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n/an/a 2.51E+3n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Time-dependent inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP preincubated for 10 mins followed by 4NPA addition


Drug Metab Dispos 41: 698-703 (2013)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%