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Articleid 50029746

Compile data set for download or QSAR
Found 15 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
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287512
PNG
(3-(2,6-Diisopropyl-phenyl)-1-phenyl-1-{2-[8-(tetra...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)N(c1nnn(CCCCCCCCOC2CCCCO2)n1)c1ccccc1
Show InChI InChI=1S/C33H48N6O3/c1-25(2)28-19-16-20-29(26(3)4)31(28)34-33(40)39(27-17-10-9-11-18-27)32-35-37-38(36-32)22-13-7-5-6-8-14-23-41-30-21-12-15-24-42-30/h9-11,16-20,25-26,30H,5-8,12-15,21-24H2,1-4H3,(H,34,40)
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287511
PNG
(1-Cyclohexyl-3-(2,6-diisopropyl-phenyl)-1-(2-dodec...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(C1CCCCC1)C(=O)Nc1c(cccc1C(C)C)C(C)C
Show InChI InChI=1S/C32H54N6O/c1-6-7-8-9-10-11-12-13-14-18-24-37-35-31(34-36-37)38(27-20-16-15-17-21-27)32(39)33-30-28(25(2)3)22-19-23-29(30)26(4)5/h19,22-23,25-27H,6-18,20-21,24H2,1-5H3,(H,33,39)
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n/an/a 31n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287513
PNG
(1-Benzyl-1-(2-dodecyl-2H-tetrazol-5-yl)-3-(2,4,6-t...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(Cc1ccccc1)C(=O)Nc1c(OC)cc(OC)cc1OC
Show InChI InChI=1S/C30H44N6O4/c1-5-6-7-8-9-10-11-12-13-17-20-36-33-29(32-34-36)35(23-24-18-15-14-16-19-24)30(37)31-28-26(39-3)21-25(38-2)22-27(28)40-4/h14-16,18-19,21-22H,5-13,17,20,23H2,1-4H3,(H,31,37)
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287509
PNG
(1-[2-(10-Methyl-undecyl)-2H-tetrazol-5-yl]-1-pheny...)
Show SMILES COc1cc(OC)c(NC(=O)N(c2nnn(CCCCCCCCCC(C)C)n2)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C29H42N6O4/c1-22(2)16-12-9-7-6-8-10-15-19-34-32-28(31-33-34)35(23-17-13-11-14-18-23)29(36)30-27-25(38-4)20-24(37-3)21-26(27)39-5/h11,13-14,17-18,20-22H,6-10,12,15-16,19H2,1-5H3,(H,30,36)
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287515
PNG
(1-Phenyl-1-{2-[8-(tetrahydro-pyran-2-yloxy)-octyl]...)
Show SMILES COc1cc(OC)c(NC(=O)N(c2nnn(CCCCCCCCOC3CCCCO3)n2)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C30H42N6O6/c1-38-24-21-25(39-2)28(26(22-24)40-3)31-30(37)36(23-15-9-8-10-16-23)29-32-34-35(33-29)18-12-6-4-5-7-13-19-41-27-17-11-14-20-42-27/h8-10,15-16,21-22,27H,4-7,11-14,17-20H2,1-3H3,(H,31,37)
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n/an/a 41n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287517
PNG
(3-(2,6-Diisopropyl-phenyl)-1-(2-dodecyl-2H-tetrazo...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1
Show InChI InChI=1S/C32H48N6O/c1-6-7-8-9-10-11-12-13-14-18-24-37-35-31(34-36-37)38(27-20-16-15-17-21-27)32(39)33-30-28(25(2)3)22-19-23-29(30)26(4)5/h15-17,19-23,25-26H,6-14,18,24H2,1-5H3,(H,33,39)
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n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287514
PNG
(1-Cyclohexyl-1-(2-dodecyl-2H-tetrazol-5-yl)-3-(2,4...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(C1CCCCC1)C(=O)Nc1c(OC)cc(OC)cc1OC
Show InChI InChI=1S/C29H48N6O4/c1-5-6-7-8-9-10-11-12-13-17-20-34-32-28(31-33-34)35(23-18-15-14-16-19-23)29(36)30-27-25(38-3)21-24(37-2)22-26(27)39-4/h21-23H,5-20H2,1-4H3,(H,30,36)
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n/an/a 57n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver ACAT inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287518
PNG
(1-(2-Dodecyl-2H-tetrazol-5-yl)-1-phenyl-3-(2,4,6-t...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C29H42N6O4/c1-5-6-7-8-9-10-11-12-13-17-20-34-32-28(31-33-34)35(23-18-15-14-16-19-23)29(36)30-27-25(38-3)21-24(37-2)22-26(27)39-4/h14-16,18-19,21-22H,5-13,17,20H2,1-4H3,(H,30,36)
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n/an/a 61n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver ACAT inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287516
PNG
(1-Phenyl-1-(2-tetradecyl-2H-tetrazol-5-yl)-3-(2,4,...)
Show SMILES CCCCCCCCCCCCCCn1nnc(n1)N(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C31H46N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-36-34-30(33-35-36)37(25-20-17-16-18-21-25)31(38)32-29-27(40-3)23-26(39-2)24-28(29)41-4/h16-18,20-21,23-24H,5-15,19,22H2,1-4H3,(H,32,38)
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n/an/a 71n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Mus musculus)		BDBM50287517
PNG
(3-(2,6-Diisopropyl-phenyl)-1-(2-dodecyl-2H-tetrazo...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1
Show InChI InChI=1S/C32H48N6O/c1-6-7-8-9-10-11-12-13-14-18-24-37-35-31(34-36-37)38(27-20-16-15-17-21-27)32(39)33-30-28(25(2)3)22-19-23-29(30)26(4)5/h15-17,19-23,25-26H,6-14,18,24H2,1-5H3,(H,33,39)
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287508
PNG
(1-(2-Dodecyl-2H-tetrazol-5-yl)-1-heptyl-3-(2,4,6-t...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(CCCCCCC)C(=O)Nc1c(OC)cc(OC)cc1OC
Show InChI InChI=1S/C30H52N6O4/c1-6-8-10-12-13-14-15-16-18-20-22-36-33-29(32-34-36)35(21-19-17-11-9-7-2)30(37)31-28-26(39-4)23-25(38-3)24-27(28)40-5/h23-24H,6-22H2,1-5H3,(H,31,37)
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n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from ...

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Mus musculus)		BDBM50005944
PNG
(2,2-Dimethyl-dodecanoic acid (2,4,6-trimethoxy-phe...)
Show SMILES CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
Show InChI InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50287510
PNG
(1-(2-Pentyl-2H-tetrazol-5-yl)-1-phenyl-3-(2,4,6-tr...)
Show SMILES CCCCCn1nnc(n1)N(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C22H28N6O4/c1-5-6-10-13-27-25-21(24-26-27)28(16-11-8-7-9-12-16)22(29)23-20-18(31-3)14-17(30-2)15-19(20)32-4/h7-9,11-12,14-15H,5-6,10,13H2,1-4H3,(H,23,29)
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n/an/a 450n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Liver ACAT inhibitory activity was determined in vitro using [1-14C]-oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Mus musculus)		BDBM50287518
PNG
(1-(2-Dodecyl-2H-tetrazol-5-yl)-1-phenyl-3-(2,4,6-t...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C29H42N6O4/c1-5-6-7-8-9-10-11-12-13-17-20-34-32-28(31-33-34)35(23-18-15-14-16-19-23)29(36)30-27-25(38-3)21-24(37-2)22-26(27)39-4/h14-16,18-19,21-22H,5-13,17,20H2,1-4H3,(H,30,36)
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n/an/a 890n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Mus musculus)		BDBM50287511
PNG
(1-Cyclohexyl-3-(2,6-diisopropyl-phenyl)-1-(2-dodec...)
Show SMILES CCCCCCCCCCCCn1nnc(n1)N(C1CCCCC1)C(=O)Nc1c(cccc1C(C)C)C(C)C
Show InChI InChI=1S/C32H54N6O/c1-6-7-8-9-10-11-12-13-14-18-24-37-35-31(34-36-37)38(27-20-16-15-17-21-27)32(39)33-30-28(25(2)3)22-19-23-29(30)26(4)5/h19,22-23,25-27H,6-18,20-21,24H2,1-5H3,(H,33,39)
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n/an/a 3.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)

Bioorg Med Chem Lett 6: 1753-1758 (1996)


Article DOI: 10.1016/0960-894X(96)00310-1
BindingDB Entry DOI: 10.7270/Q2VD6ZF6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%