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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Sterol O-acyltransferase 1' and Ligand = 'BDBM50005944'   
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)
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 73n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA


J Med Chem 37: 1810-22 (1994)


BindingDB Entry DOI: 10.7270/Q2CR5V0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)
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 110n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholestero...


Bioorg Med Chem Lett 5: 295-300 (1995)


BindingDB Entry DOI: 10.7270/Q29Z94WS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)
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 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholestero...


Bioorg Med Chem Lett 5: 289-294 (1995)


Article DOI: 10.1016/0960-894X(95)00024-N
BindingDB Entry DOI: 10.7270/Q2FQ9WKP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)
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 149n/an/an/an/an/an/a



Institute for Bio-Medical Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rat liver microsomes


J Med Chem 39: 1262-70 (1996)


Article DOI: 10.1021/jm950828+
BindingDB Entry DOI: 10.7270/Q24T6HGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
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 200n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 310n/an/an/an/an/an/a



Kowa Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholestero...


Bioorg Med Chem 26: 4001-4013 (2018)


Article DOI: 10.1016/j.bmc.2018.06.024
BindingDB Entry DOI: 10.7270/Q22F7R3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


(Homo sapiens (Human))
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 619n/an/an/an/an/an/a



Azwell Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against ACAT from canine intestine


Bioorg Med Chem Lett 9: 2039-42 (1999)


BindingDB Entry DOI: 10.7270/Q2FF3RJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
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 838n/an/an/an/an/an/a



Azwell Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against ACAT from HepG2 microsome in human


Bioorg Med Chem Lett 9: 2039-42 (1999)


BindingDB Entry DOI: 10.7270/Q2FF3RJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
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 926n/an/an/an/an/an/a



Azwell Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against ACAT from U937 microsome in human


Bioorg Med Chem Lett 9: 2039-42 (1999)


BindingDB Entry DOI: 10.7270/Q2FF3RJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
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 4.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)


J Med Chem 24: 496-9 (1981)


BindingDB Entry DOI: 10.7270/Q2K64JTV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
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 4.59E+3n/an/an/an/an/an/a



Azwell Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against ACAT from HepG2 microsome in human


Bioorg Med Chem Lett 9: 2039-42 (1999)


BindingDB Entry DOI: 10.7270/Q2FF3RJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
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 4.65E+3n/an/an/an/an/an/a



Azwell Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against ACAT from canine adrenal gland


Bioorg Med Chem Lett 9: 2039-42 (1999)


BindingDB Entry DOI: 10.7270/Q2FF3RJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
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 5.87E+3n/an/an/an/an/an/a



Azwell Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against ACAT from U937 microsome in human


Bioorg Med Chem Lett 9: 2039-42 (1999)


BindingDB Entry DOI: 10.7270/Q2FF3RJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)
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 6.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay


J Med Chem 38: 1600-7 (1995)


BindingDB Entry DOI: 10.7270/Q26T0KN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)
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 6.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay


J Med Chem 37: 1733-6 (1994)


BindingDB Entry DOI: 10.7270/Q20P0Z20
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)