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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 313.3
BDBM50039441
Wt: 296.4
BDBM50042074
Purchase
Wt: 308.4
BDBM50042100
Wt: 310.4
BDBM50042110
Purchase
Wt: 234.3
BDBM50047651
Purchase
Wt: 276.4
BDBM50047661
Purchase
Wt: 304.4
BDBM50047617
Wt: 288.3
BDBM50054314
Wt: 310.4
BDBM50281486
Wt: 263.3
BDBM50289030
Wt: 291.3
BDBM50289055
Wt: 288.4
BDBM50297004
Wt: 302.4
BDBM50297005
Wt: 260.3
BDBM50297002
Wt: 274.4
BDBM50297003
Displayed 1 to 15 (of 883 total )  |  Next  |  Last  >>

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

Found 16 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


(Oryctolagus cuniculus)
BDBM50047617
PNG
(1-(2,6-Diisopropyl-phenyl)-3-hexyl-urea | CHEMBL45...)
Show SMILES CCCCCCNC(=O)Nc1c(cccc1C(C)C)C(C)C
Show InChI InChI=1S/C19H32N2O/c1-6-7-8-9-13-20-19(22)21-18-16(14(2)3)11-10-12-17(18)15(4)5/h10-12,14-15H,6-9,13H2,1-5H3,(H2,20,21,22)
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n/an/a 99n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestin...


J Med Chem 36: 1662-8 (1993)


Article DOI: 10.1021/jm00063a016
BindingDB Entry DOI: 10.7270/Q21Z4522
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50297005
PNG
(CHEMBL538381 | N-(1-butyl-4,6-dimethylindolin-7-yl...)
Show SMILES CCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C
Show InChI InChI=1S/C19H30N2O/c1-7-8-10-21-11-9-15-13(2)12-14(3)16(17(15)21)20-18(22)19(4,5)6/h12H,7-11H2,1-6H3,(H,20,22)
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n/an/a 220n/an/an/an/an/an/a



Kyoto Pharmaceutical Industries

Curated by ChEMBL


Assay Description
Inhibition of ACAT in Japanese White rabbit liver microsomes


Bioorg Med Chem 17: 6020-31 (2009)


Article DOI: 10.1016/j.bmc.2009.06.047
BindingDB Entry DOI: 10.7270/Q2222TTC
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50281486
PNG
(1-(2,6-Diisopropyl-phenyl)-3-p-tolyl-urea | CHEMBL...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(C)cc1
Show InChI InChI=1S/C20H26N2O/c1-13(2)17-7-6-8-18(14(3)4)19(17)22-20(23)21-16-11-9-15(5)10-12-16/h6-14H,1-5H3,(H2,21,22,23)
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n/an/a 250n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.


Bioorg Med Chem Lett 3: 259-262 (1993)


Article DOI: 10.1016/S0960-894X(01)80888-X
BindingDB Entry DOI: 10.7270/Q2N58M9R
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50042110
PNG
(1-Benzyl-3-(2,6-diisopropyl-phenyl)-urea | CHEMBL1...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)NCc1ccccc1
Show InChI InChI=1S/C20H26N2O/c1-14(2)17-11-8-12-18(15(3)4)19(17)22-20(23)21-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H2,21,22,23)
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n/an/a 360n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits


J Med Chem 36: 3300-7 (1993)


Article DOI: 10.1021/jm00074a011
BindingDB Entry DOI: 10.7270/Q2M044GN
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50297004
PNG
(CHEMBL554163 | N-(4,6-dimethyl-1-propylindolin-7-y...)
Show SMILES CCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C
Show InChI InChI=1S/C18H28N2O/c1-7-9-20-10-8-14-12(2)11-13(3)15(16(14)20)19-17(21)18(4,5)6/h11H,7-10H2,1-6H3,(H,19,21)
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n/an/a 570n/an/an/an/an/an/a



Kyoto Pharmaceutical Industries

Curated by ChEMBL


Assay Description
Inhibition of ACAT in Japanese White rabbit liver microsomes


Bioorg Med Chem 17: 6020-31 (2009)


Article DOI: 10.1016/j.bmc.2009.06.047
BindingDB Entry DOI: 10.7270/Q2222TTC
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50047661
PNG
(1-Butyl-3-(2,6-diisopropyl-phenyl)-urea | CHEMBL44...)
Show SMILES CCCCNC(=O)Nc1c(cccc1C(C)C)C(C)C
Show InChI InChI=1S/C17H28N2O/c1-6-7-11-18-17(20)19-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,18,19,20)
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n/an/a 630n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestin...


J Med Chem 36: 1662-8 (1993)


Article DOI: 10.1021/jm00063a016
BindingDB Entry DOI: 10.7270/Q21Z4522
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50042074
PNG
(1-(2,6-Diisopropyl-phenyl)-3-phenyl-urea | CHEMBL8...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-13(2)16-11-8-12-17(14(3)4)18(16)21-19(22)20-15-9-6-5-7-10-15/h5-14H,1-4H3,(H2,20,21,22)
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n/an/a 910n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.


Bioorg Med Chem Lett 3: 259-262 (1993)


Article DOI: 10.1016/S0960-894X(01)80888-X
BindingDB Entry DOI: 10.7270/Q2N58M9R
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50042074
PNG
(1-(2,6-Diisopropyl-phenyl)-3-phenyl-urea | CHEMBL8...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-13(2)16-11-8-12-17(14(3)4)18(16)21-19(22)20-15-9-6-5-7-10-15/h5-14H,1-4H3,(H2,20,21,22)
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n/an/a 910n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits


J Med Chem 36: 3300-7 (1993)


Article DOI: 10.1021/jm00074a011
BindingDB Entry DOI: 10.7270/Q2M044GN
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50289055
PNG
(CHEMBL348070 | N-(2,6-Diisopropyl-phenyl)-malonami...)
Show SMILES CCOC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C
Show InChI InChI=1S/C17H25NO3/c1-6-21-16(20)10-15(19)18-17-13(11(2)3)8-7-9-14(17)12(4)5/h7-9,11-12H,6,10H2,1-5H3,(H,18,19)
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n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...


Bioorg Med Chem Lett 6: 713-718 (1996)


Article DOI: 10.1016/0960-894X(96)00098-4
BindingDB Entry DOI: 10.7270/Q2DV1JV5
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50042100
PNG
(1-Phenyl-3-(1-phenyl-cyclohexylmethyl)-urea | CHEM...)
Show SMILES O=C(NCC1(CCCCC1)c1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C20H24N2O/c23-19(22-18-12-6-2-7-13-18)21-16-20(14-8-3-9-15-20)17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H2,21,22,23)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits


J Med Chem 36: 3300-7 (1993)


Article DOI: 10.1021/jm00074a011
BindingDB Entry DOI: 10.7270/Q2M044GN
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50297003
PNG
(CHEMBL558062 | N-(1-ethyl-4,6-dimethylindolin-7-yl...)
Show SMILES CCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C
Show InChI InChI=1S/C17H26N2O/c1-7-19-9-8-13-11(2)10-12(3)14(15(13)19)18-16(20)17(4,5)6/h10H,7-9H2,1-6H3,(H,18,20)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Kyoto Pharmaceutical Industries

Curated by ChEMBL


Assay Description
Inhibition of ACAT in Japanese White rabbit liver microsomes


Bioorg Med Chem 17: 6020-31 (2009)


Article DOI: 10.1016/j.bmc.2009.06.047
BindingDB Entry DOI: 10.7270/Q2222TTC
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50039441
PNG
(CHEMBL78581 | Carbamic acid bis(2,6-dimethyl-pheny...)
Show SMILES Cc1cccc(C)c1OC(=O)NC(=O)Oc1c(C)cccc1C
Show InChI InChI=1S/C18H19NO4/c1-11-7-5-8-12(2)15(11)22-17(20)19-18(21)23-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3,(H,19,20,21)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA in...


J Med Chem 37: 2394-400 (1994)


Article DOI: 10.1021/jm00041a018
BindingDB Entry DOI: 10.7270/Q2XK8G5X
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50047651
PNG
(1-(2,6-Diisopropyl-phenyl)-3-methyl-urea | CHEMBL4...)
Show SMILES CNC(=O)Nc1c(cccc1C(C)C)C(C)C
Show InChI InChI=1S/C14H22N2O/c1-9(2)11-7-6-8-12(10(3)4)13(11)16-14(17)15-5/h6-10H,1-5H3,(H2,15,16,17)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestin...


J Med Chem 36: 1662-8 (1993)


Article DOI: 10.1021/jm00063a016
BindingDB Entry DOI: 10.7270/Q21Z4522
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50289030
PNG
(CHEMBL163208 | N-(2,6-Diisopropyl-phenyl)-malonami...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(O)=O
Show InChI InChI=1S/C15H21NO3/c1-9(2)11-6-5-7-12(10(3)4)15(11)16-13(17)8-14(18)19/h5-7,9-10H,8H2,1-4H3,(H,16,17)(H,18,19)
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n/an/a>5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...


Bioorg Med Chem Lett 6: 713-718 (1996)


Article DOI: 10.1016/0960-894X(96)00098-4
BindingDB Entry DOI: 10.7270/Q2DV1JV5
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50054314
PNG
(1-(2,6-Diisopropyl-phenyl)-3-(1H-tetrazol-5-yl)-ur...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nnn[nH]1
Show InChI InChI=1S/C14H20N6O/c1-8(2)10-6-5-7-11(9(3)4)12(10)15-14(21)16-13-17-19-20-18-13/h5-9H,1-4H3,(H3,15,16,17,18,19,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes


J Med Chem 39: 4382-95 (1996)


Article DOI: 10.1021/jm960404v
BindingDB Entry DOI: 10.7270/Q2571B3F
More data for this
Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase


(Oryctolagus cuniculus)
BDBM50297002
PNG
(CHEMBL564833 | N-(1,4,6-trimethylindolin-7-yl)piva...)
Show SMILES CN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C
Show InChI InChI=1S/C16H24N2O/c1-10-9-11(2)13(17-15(19)16(3,4)5)14-12(10)7-8-18(14)6/h9H,7-8H2,1-6H3,(H,17,19)
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n/an/a 3.10E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical Industries

Curated by ChEMBL


Assay Description
Inhibition of ACAT in Japanese White rabbit liver microsomes


Bioorg Med Chem 17: 6020-31 (2009)


Article DOI: 10.1016/j.bmc.2009.06.047
BindingDB Entry DOI: 10.7270/Q2222TTC
More data for this
Ligand-Target Pair