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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Cholesterol esterase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Cholesterol esterase


(Homo sapiens)
BDBM50081700
PNG
(6-Chloro-3-(2-cyclohexyl-ethyl)-pyran-2-one | CHEM...)
Show SMILES Clc1ccc(CCC2CCCCC2)c(=O)o1
Show InChI InChI=1S/C13H17ClO2/c14-12-9-8-11(13(15)16-12)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2
PDB
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25n/an/an/an/an/an/an/an/a



University of New Mexico

Curated by ChEMBL


Assay Description
Inhibition of the Pancreatic Cholesterol Esterase from porcine


J Med Chem 42: 4250-6 (1999)

More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50081696
PNG
(6-Chloro-3-cyclopentyl-pyran-2-one | CHEMBL133091)
Show SMILES Clc1ccc(C2CCCC2)c(=O)o1
Show InChI InChI=1S/C10H11ClO2/c11-9-6-5-8(10(12)13-9)7-3-1-2-4-7/h5-7H,1-4H2
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40n/an/an/an/an/an/an/an/a



University of New Mexico

Curated by ChEMBL


Assay Description
Inhibition of the Pancreatic Cholesterol Esterase from porcine


J Med Chem 42: 4250-6 (1999)

More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50081698
PNG
(6-Chloro-5-(2-cyclohexyl-ethyl)-pyran-2-one | CHEM...)
Show SMILES Clc1oc(=O)ccc1CCC1CCCCC1
Show InChI InChI=1S/C13H17ClO2/c14-13-11(8-9-12(15)16-13)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2
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58n/an/an/an/an/an/an/an/a



University of New Mexico

Curated by ChEMBL


Assay Description
Inhibition of the Pancreatic Cholesterol Esterase from porcine


J Med Chem 42: 4250-6 (1999)

More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50081697
PNG
(6-Chloro-3-(3-cyclohexyl-propyl)-pyran-2-one | CHE...)
Show SMILES Clc1ccc(CCCC2CCCCC2)c(=O)o1
Show InChI InChI=1S/C14H19ClO2/c15-13-10-9-12(14(16)17-13)8-4-7-11-5-2-1-3-6-11/h9-11H,1-8H2
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60n/an/an/an/an/an/an/an/a



University of New Mexico

Curated by ChEMBL


Assay Description
Inhibition of the Pancreatic Cholesterol Esterase from porcine


J Med Chem 42: 4250-6 (1999)

More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50081695
PNG
(6-Chloro-3-(4-cyclohexyl-butyl)-pyran-2-one | CHEM...)
Show SMILES Clc1ccc(CCCCC2CCCCC2)c(=O)o1
Show InChI InChI=1S/C15H21ClO2/c16-14-11-10-13(15(17)18-14)9-5-4-8-12-6-2-1-3-7-12/h10-12H,1-9H2
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580n/an/an/an/an/an/an/an/a



University of New Mexico

Curated by ChEMBL


Assay Description
Inhibition of the Pancreatic Cholesterol Esterase from porcine


J Med Chem 42: 4250-6 (1999)

More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50081694
PNG
(6-Chloro-3-cyclohexylmethyl-pyran-2-one | CHEMBL44...)
Show SMILES Clc1ccc(CC2CCCCC2)c(=O)o1
Show InChI InChI=1S/C12H15ClO2/c13-11-7-6-10(12(14)15-11)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
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2.20E+3n/an/an/an/an/an/an/an/a



University of New Mexico

Curated by ChEMBL


Assay Description
Inhibition of the Pancreatic Cholesterol Esterase from porcine


J Med Chem 42: 4250-6 (1999)

More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50081699
PNG
(6-Chloro-3-cyclohexyl-pyran-2-one | CHEMBL134790)
Show SMILES Clc1ccc(C2CCCCC2)c(=O)o1
Show InChI InChI=1S/C11H13ClO2/c12-10-7-6-9(11(13)14-10)8-4-2-1-3-5-8/h6-8H,1-5H2
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2.30E+3n/an/an/an/an/an/an/an/a



University of New Mexico

Curated by ChEMBL


Assay Description
Inhibition of the Pancreatic Cholesterol Esterase from porcine


J Med Chem 42: 4250-6 (1999)

More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244756
PNG
(2-(2,3,5,6-Tetrafluoropyridin-4-yl)-1,2-benzisothi...)
Show SMILES Fc1nc(F)c(F)c(N2C(=O)c3ccccc3S2(=O)=O)c1F
Show InChI InChI=1S/C12H4F4N2O3S/c13-7-9(8(14)11(16)17-10(7)15)18-12(19)5-3-1-2-4-6(5)22(18,20)21/h1-4H
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244755
PNG
(2-(Pyridin-4-yl)-4,5,6,7-tetrahydro-1,2-benzisothi...)
Show SMILES O=C1N(c2cc[nH+]cc2)S(=O)(=O)C2=C1CCCC2
Show InChI InChI=1S/C12H12N2O3S/c15-12-10-3-1-2-4-11(10)18(16,17)14(12)9-5-7-13-8-6-9/h5-8H,1-4H2/p+1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244754
PNG
(2-(2,3,4,5,6-Pentafluorophenyl)-4,5,6,7-tetrahydro...)
Show SMILES Fc1c(F)c(F)c(N2C(=O)C3=C(CCCC3)S2(=O)=O)c(F)c1F
Show InChI InChI=1S/C13H8F5NO3S/c14-7-8(15)10(17)12(11(18)9(7)16)19-13(20)5-3-1-2-4-6(5)23(19,21)22/h1-4H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244753
PNG
(5-Methyl-4-phenyl-2-(2,3,5,6-tetrafluoropyridin-4-...)
Show SMILES CC1=C(C(=O)N(c2c(F)c(F)nc(F)c2F)S1(=O)=O)c1ccccc1
Show InChI InChI=1S/C15H8F4N2O3S/c1-7-9(8-5-3-2-4-6-8)15(22)21(25(7,23)24)12-10(16)13(18)20-14(19)11(12)17/h2-6H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244752
PNG
(4,5-Dimethyl-2-(2,3,5,6-tetrafluoropyridin-4-yl)-i...)
Show SMILES CC1=C(C)S(=O)(=O)N(C1=O)c1c(F)c(F)nc(F)c1F
Show InChI InChI=1S/C10H6F4N2O3S/c1-3-4(2)20(18,19)16(10(3)17)7-5(11)8(13)15-9(14)6(7)12/h1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244751
PNG
(2-(2,3,5,6-Tetrafluoropyridin-4-yl)-4,5,6,7-tetrah...)
Show SMILES Fc1nc(F)c(F)c(N2C(=O)C3=C(CCCC3)S2(=O)=O)c1F
Show InChI InChI=1S/C12H8F4N2O3S/c13-7-9(8(14)11(16)17-10(7)15)18-12(19)5-3-1-2-4-6(5)22(18,20)21/h1-4H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244705
PNG
(2-(3,5-Difluoropyridin-2-yl)-4,5,6,7-tetrahydro-1,...)
Show SMILES Fc1cnc(N2C(=O)C3=C(CCCC3)S2(=O)=O)c(F)c1
Show InChI InChI=1S/C12H10F2N2O3S/c13-7-5-9(14)11(15-6-7)16-12(17)8-3-1-2-4-10(8)20(16,18)19/h5-6H,1-4H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244704
PNG
(2-(6-Bromopyridin-2-yl)-4,5,6,7-tetrahydro-1,2-ben...)
Show SMILES Brc1cccc(n1)N1C(=O)C2=C(CCCC2)S1(=O)=O
Show InChI InChI=1S/C12H11BrN2O3S/c13-10-6-3-7-11(14-10)15-12(16)8-4-1-2-5-9(8)19(15,17)18/h3,6-7H,1-2,4-5H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cholesterol esterase


(Homo sapiens)
BDBM50244703
PNG
(2-(6-Chloropyridin-2-yl)-4,5,6,7-tetrahydro-1,2-be...)
Show SMILES Clc1cccc(n1)N1C(=O)C2=C(CCCC2)S1(=O)=O
Show InChI InChI=1S/C12H11ClN2O3S/c13-10-6-3-7-11(14-10)15-12(16)8-4-1-2-5-9(8)19(15,17)18/h3,6-7H,1-2,4-5H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of cholesterol esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair