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PubMed code 23665143

Compile data set for download or QSAR
Found 8 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
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50436124
PNG
(CHEMBL2397474)
Show SMILES CCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
Show InChI InChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28-/m0/s1
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Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of macrophage ACAT (unknown origin)


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50263192
PNG
(CHEMBL478858 | CHEMBL564483 | Pactimibe | [7-(2,2-...)
Show SMILES CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)c(CC(O)=O)c2C
Show InChI InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
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PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of macrophage ACAT2 (unknown origin)


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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PubMed
n/an/a 4.80E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human microsomal ACAT2 overexpressed in CHO cells using [14C]oleoyl-CoA as substrate assessed as formation of cholester...


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50263192
PNG
(CHEMBL478858 | CHEMBL564483 | Pactimibe | [7-(2,2-...)
Show SMILES CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)c(CC(O)=O)c2C
Show InChI InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
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PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of ACAT1 (unknown origin)


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human microsomal ACAT1 overexpressed in CHO cells using [14C]oleoyl-CoA as substrate assessed as formation of cholester...


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of microsomal ACAT in human MDM using [14C]oleoyl-CoA as substrate assessed as formation of cholesteryl [14C]-oleate after...


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50069900
PNG
(2,6-diisopropylphenyl 2-(2,4,6-triisopropylphenyl)...)
Show SMILES CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(cccc2C(C)C)C(C)C)c(c1)C(C)C
Show InChI InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
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PubMed
n/an/a 9.20E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of ACAT2 in human MDM assessed as inhibition of acetylated LDL-induced cholesterol ester accumulation after 1 hr by HPLC analysis


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50069900
PNG
(2,6-diisopropylphenyl 2-(2,4,6-triisopropylphenyl)...)
Show SMILES CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(cccc2C(C)C)C(C)C)c(c1)C(C)C
Show InChI InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
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PubMed
n/an/a 2.35E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of ACAT1 in human MDM assessed as inhibition of acetylated LDL-induced cholesterol ester accumulation after 1 hr by HPLC analysis


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%