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Compile Data Set for Download or QSAR

Found 58 hits Enz. Inhib. hit(s) with Target = 'Cholesterol esterase'   
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)
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)
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)
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)
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
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
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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


(Bos taurus)
BDBM50084233
PNG
(2-Diethylamino-6,7-dihydro-5H-cyclopenta[4,5]thien...)
Show SMILES CCN(CC)c1nc2sc3CCCc3c2c(=O)o1
Show InChI InChI=1S/C13H16N2O2S/c1-3-15(4-2)13-14-11-10(12(16)17-13)8-6-5-7-9(8)18-11/h3-7H2,1-2H3
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580n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


Citation and Details
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


(Bos taurus)
BDBM50179322
PNG
(6,7-dihydro-2-(dimethylamino)-4H,5H-cyclopenta[4,5...)
Show SMILES CN(C)c1nc2sc3CCCc3c2c(=O)o1
Show InChI InChI=1S/C11H12N2O2S/c1-13(2)11-12-9-8(10(14)15-11)6-4-3-5-7(6)16-9/h3-5H2,1-2H3
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630n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50286878
PNG
(Butyl-carbamic acid 2'-hydroxy-[1,1']binaphthaleny...)
Show SMILES CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
Show InChI InChI=1S/C25H23NO3/c1-2-3-16-26-25(28)29-22-15-13-18-9-5-7-11-20(18)24(22)23-19-10-6-4-8-17(19)12-14-21(23)27/h4-15,27H,2-3,16H2,1H3,(H,26,28)
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800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the compound (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate


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


(Bos taurus)
BDBM50286878
PNG
(Butyl-carbamic acid 2'-hydroxy-[1,1']binaphthaleny...)
Show SMILES CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
Show InChI InChI=1S/C25H23NO3/c1-2-3-16-26-25(28)29-22-15-13-18-9-5-7-11-20(18)24(22)23-19-10-6-4-8-17(19)12-14-21(23)27/h4-15,27H,2-3,16H2,1H3,(H,26,28)
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the compound (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate


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


(Bos taurus)
BDBM50084229
PNG
(2-Diethylamino-5-methyl-5,6,7,8-tetrahydro-benzo[4...)
Show SMILES CCN(CC)c1nc2sc3CCCC(C)c3c2c(=O)o1
Show InChI InChI=1S/C15H20N2O2S/c1-4-17(5-2)15-16-13-12(14(18)19-15)11-9(3)7-6-8-10(11)20-13/h9H,4-8H2,1-3H3
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1.64E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50064308
PNG
(2-Diethylamino-5,6,7,8-tetrahydro-benzo[4,5]thieno...)
Show SMILES CCN(CC)c1nc2sc3CCCCc3c2c(=O)o1
Show InChI InChI=1S/C14H18N2O2S/c1-3-16(4-2)14-15-12-11(13(17)18-14)9-7-5-6-8-10(9)19-12/h3-8H2,1-2H3
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1.86E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50286879
PNG
(Butyl-carbamic acid 2'-butylcarbamoyloxy-[1,1']bin...)
Show SMILES CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCCC)ccc2ccccc12
Show InChI InChI=1S/C30H32N2O4/c1-3-5-19-31-29(33)35-25-17-15-21-11-7-9-13-23(21)27(25)28-24-14-10-8-12-22(24)16-18-26(28)36-30(34)32-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3,(H,31,33)(H,32,34)
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the compound (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate


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


(Bos taurus)
BDBM50286879
PNG
(Butyl-carbamic acid 2'-butylcarbamoyloxy-[1,1']bin...)
Show SMILES CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCCC)ccc2ccccc12
Show InChI InChI=1S/C30H32N2O4/c1-3-5-19-31-29(33)35-25-17-15-21-11-7-9-13-23(21)27(25)28-24-14-10-8-12-22(24)16-18-26(28)36-30(34)32-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3,(H,31,33)(H,32,34)
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the compound (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate


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


(Bos taurus)
BDBM50179331
PNG
(5,6,7,8-tetrahydro-2-(dimethylamino)-4H-benzo[4,5]...)
Show SMILES CN(C)c1nc2sc3CCCCc3c2c(=O)o1
Show InChI InChI=1S/C12H14N2O2S/c1-14(2)12-13-10-9(11(15)16-12)7-5-3-4-6-8(7)17-10/h3-6H2,1-2H3
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2.15E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


Citation and Details
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


(Bos taurus)
BDBM50179326
PNG
(2-(diethylamino)-5,6-dimethyl-4H-thieno[2,3-d][1,3...)
Show SMILES CCN(CC)c1nc2sc(C)c(C)c2c(=O)o1
Show InChI InChI=1S/C12H16N2O2S/c1-5-14(6-2)12-13-10-9(11(15)16-12)7(3)8(4)17-10/h5-6H2,1-4H3
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4.30E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179329
PNG
(2-morpholin-4-yl-5,6,7,8-tetrahydro-benzo[4,5]thie...)
Show SMILES O=c1oc(nc2sc3CCCCc3c12)N1CCOCC1
Show InChI InChI=1S/C14H16N2O3S/c17-13-11-9-3-1-2-4-10(9)20-12(11)15-14(19-13)16-5-7-18-8-6-16/h1-8H2
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5.70E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179318
PNG
(2-dimethylamino-5,8-dihydro-4H,6H-thiopyrano[4',3'...)
Show SMILES CN(C)c1nc2sc3CSCCc3c2c(=O)o1
Show InChI InChI=1S/C11H12N2O2S2/c1-13(2)11-12-9-8(10(14)15-11)6-3-4-16-5-7(6)17-9/h3-5H2,1-2H3
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5.76E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50084234
PNG
(2-Diethylamino-6,7,8,9-tetrahydro-5H-3-oxa-10-thia...)
Show SMILES CCN(CC)c1nc2sc3CCCCCc3c2c(=O)o1
Show InChI InChI=1S/C15H20N2O2S/c1-3-17(4-2)15-16-13-12(14(18)19-15)10-8-6-5-7-9-11(10)20-13/h3-9H2,1-2H3
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6.00E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50084232
PNG
(2-(diethylamino)-5-isopropyl-4H-thieno[2,3-d][1,3]...)
Show SMILES CCN(CC)c1nc2scc(C(C)C)c2c(=O)o1
Show InChI InChI=1S/C13H18N2O2S/c1-5-15(6-2)13-14-11-10(12(16)17-13)9(7-18-11)8(3)4/h7-8H,5-6H2,1-4H3
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6.40E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50084235
PNG
(2-Diethylamino-benzo[4,5]thieno[2,3-d][1,3]oxazin-...)
Show SMILES CCN(CC)c1nc2sc3ccccc3c2c(=O)o1
Show InChI InChI=1S/C14H14N2O2S/c1-3-16(4-2)14-15-12-11(13(17)18-14)9-7-5-6-8-10(9)19-12/h5-8H,3-4H2,1-2H3
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7.50E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50286880
PNG
(Butyric acid 2'-butylcarbamoyloxy-[1,1']binaphthal...)
Show SMILES CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
Show InChI InChI=1S/C29H29NO4/c1-3-5-19-30-29(32)34-25-18-16-21-12-7-9-14-23(21)28(25)27-22-13-8-6-11-20(22)15-17-24(27)33-26(31)10-4-2/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,30,32)
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9.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the compound (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate


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


(Bos taurus)
BDBM50286880
PNG
(Butyric acid 2'-butylcarbamoyloxy-[1,1']binaphthal...)
Show SMILES CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
Show InChI InChI=1S/C29H29NO4/c1-3-5-19-30-29(32)34-25-18-16-21-12-7-9-14-23(21)28(25)27-22-13-8-6-11-20(22)15-17-24(27)33-26(31)10-4-2/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,30,32)
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1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the compound (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate


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


(Bos taurus)
BDBM50084228
PNG
(2-(diethylamino)-5-methyl-4H-thieno[2,3-d][1,3]oxa...)
Show SMILES CCN(CC)c1nc2scc(C)c2c(=O)o1
Show InChI InChI=1S/C11H14N2O2S/c1-4-13(5-2)11-12-9-8(10(14)15-11)7(3)6-16-9/h6H,4-5H2,1-3H3
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1.50E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179311
PNG
(2-(cyclohexyl-methyl-amino)-5,6,7,8-tetrahydro-ben...)
Show SMILES CN(C1CCCCC1)c1nc2sc3CCCCc3c2c(=O)o1
Show InChI InChI=1S/C17H22N2O2S/c1-19(11-7-3-2-4-8-11)17-18-15-14(16(20)21-17)12-9-5-6-10-13(12)22-15/h11H,2-10H2,1H3
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1.80E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50084227
PNG
(2-(diethylamino)-5-methyl-4-oxo-4H-thieno[2,3-d][1...)
Show SMILES CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
Show InChI InChI=1S/C12H15N3O3S/c1-4-15(5-2)12-14-10-7(11(17)18-12)6(3)8(19-10)9(13)16/h4-5H2,1-3H3,(H2,13,16)
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179308
PNG
(7-benzyl-5,6,7,8-tetrahydro-2-(morpholin-4-yl)-4H-...)
Show SMILES O=c1oc(nc2sc3CN(Cc4ccccc4)CCc3c12)N1CCOCC1
Show InChI InChI=1S/C20H21N3O3S/c24-19-17-15-6-7-22(12-14-4-2-1-3-5-14)13-16(15)27-18(17)21-20(26-19)23-8-10-25-11-9-23/h1-5H,6-13H2
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179312
PNG
(7-benzyl-5,6,7,8-tetrahydro-2-(dimethylamino)-4H-p...)
Show SMILES CN(C)c1nc2sc3CN(Cc4ccccc4)CCc3c2c(=O)o1
Show InChI InChI=1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179314
PNG
(5,6,7,8-tetrahydro-2-(dimethylamino)-7-(2-methyl-p...)
Show SMILES CC(C)CN1CCc2c(C1)sc1nc(oc(=O)c21)N(C)C
Show InChI InChI=1S/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179325
PNG
(7-benzyl-2-(N-benzyl-N-methyl-amino)-5,6,7,8-tetra...)
Show SMILES CN(Cc1ccccc1)c1nc2sc3CN(Cc4ccccc4)CCc3c2c(=O)o1
Show InChI InChI=1S/C24H23N3O2S/c1-26(14-17-8-4-2-5-9-17)24-25-22-21(23(28)29-24)19-12-13-27(16-20(19)30-22)15-18-10-6-3-7-11-18/h2-11H,12-16H2,1H3
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179313
PNG
(2-amino-7-benzyl-5,6,7,8-tetrahydro-4H-pyrido[4',3...)
Show SMILES Nc1nc2sc3CN(Cc4ccccc4)CCc3c2c(=O)s1
Show InChI InChI=1S/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179324
PNG
(7-ethyl-5,6,7,8-tetrahydro-2-(dimethylamino)-4H-py...)
Show SMILES CCN1CCc2c(C1)sc1nc(oc(=O)c21)N(C)C
Show InChI InChI=1S/C13H17N3O2S/c1-4-16-6-5-8-9(7-16)19-11-10(8)12(17)18-13(14-11)15(2)3/h4-7H2,1-3H3
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179320
PNG
(7-benzyl-5,6,7,8-tetrahydro-2-phenylamino-4H-pyrid...)
Show SMILES O=c1sc(Nc2ccccc2)nc2sc3CN(Cc4ccccc4)CCc3c12
Show InChI InChI=1S/C22H19N3OS2/c26-21-19-17-11-12-25(13-15-7-3-1-4-8-15)14-18(17)27-20(19)24-22(28-21)23-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,24)
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179319
PNG
(7-benzyl-2-cyclohexylamino-5,6,7,8-tetrahydro-4H-p...)
Show SMILES O=c1sc(NC2CCCCC2)nc2sc3CN(Cc4ccccc4)CCc3c12
Show InChI InChI=1S/C22H25N3OS2/c26-21-19-17-11-12-25(13-15-7-3-1-4-8-15)14-18(17)27-20(19)24-22(28-21)23-16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,23,24)
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179316
PNG
(5,8-dihydro-2-(dimethylamino)-4H,6H-pyrano[4',3':4...)
Show SMILES CN(C)c1nc2sc3COCCc3c2c(=O)o1
Show InChI InChI=1S/C11H12N2O3S/c1-13(2)11-12-9-8(10(14)16-11)6-3-4-15-5-7(6)17-9/h3-5H2,1-2H3
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179309
PNG
(7-benzyl-5,6,7,8-tetrahydro-2-isopropylamino-4H-py...)
Show SMILES CC(C)Nc1nc2sc3CN(Cc4ccccc4)CCc3c2c(=O)s1
Show InChI InChI=1S/C19H21N3OS2/c1-12(2)20-19-21-17-16(18(23)25-19)14-8-9-22(11-15(14)24-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179321
PNG
(7-benzoyl-5,6,7,8-tetrahydro-2-(dimethylamino)-4H-...)
Show SMILES CN(C)c1nc2sc3CN(CCc3c2c(=O)o1)C(=O)c1ccccc1
Show InChI InChI=1S/C18H17N3O3S/c1-20(2)18-19-15-14(17(23)24-18)12-8-9-21(10-13(12)25-15)16(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179317
PNG
(7-benzyl-2-(4-benzyl-piperazin-1-yl)-5,6,7,8-tetra...)
Show SMILES O=c1oc(nc2sc3CN(Cc4ccccc4)CCc3c12)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179315
PNG
(7-benzyl-2-diethylamino-5,6,7,8-tetrahydro-4H-pyri...)
Show SMILES CCN(CC)c1nc2sc3CN(Cc4ccccc4)CCc3c2c(=O)o1
Show InChI InChI=1S/C20H23N3O2S/c1-3-23(4-2)20-21-18-17(19(24)25-20)15-10-11-22(13-16(15)26-18)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


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


(Bos taurus)
BDBM50179334
PNG
(7-benzyl-5,6,7,8-tetrahydro-2-isopropylamino-4H-py...)
Show SMILES CC(C)Nc1nc2sc3CN(Cc4ccccc4)CCc3c2c(=O)o1
Show InChI InChI=1S/C19H21N3O2S/c1-12(2)20-19-21-17-16(18(23)24-19)14-8-9-22(11-15(14)25-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)
PDB
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PC cid
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UniChem

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Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
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