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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 250.3
BDBM50040469		Wt: 248.3
BDBM50241945Purchase		Wt: 276.3
BDBM50430471		Wt: 262.3
BDBM50430472		Wt: 248.2
BDBM50430473
Wt: 234.2
BDBM50430474		Wt: 220.2
BDBM50430475		Wt: 276.3
BDBM50430484		Wt: 260.3
BDBM50430485		Wt: 246.3
BDBM50430486Purchase
Wt: 232.2
BDBM50430487		Wt: 218.2
BDBM50430488		Wt: 204.2
BDBM50430489Purchase		Wt: 262.3
BDBM50227924Purchase		Wt: 251.3
BDBM50611393
Displayed 1 to 15 (of 1470 total )  |  Next  |  Last  >>

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

Found 22 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
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50040469
PNG
(2,3-Diphenyl-6-thia-1,4-diaza-bicyclo[3.1.0]hexa-2...)
Show SMILES S1c2nc(c(-c3ccccc3)n12)-c1ccccc1
Show InChI InChI=1S/C15H10N2S/c1-3-7-11(8-4-1)13-14(17-15(16-13)18-17)12-9-5-2-6-10-12/h1-10H
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n/an/a 18n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the Acyl coenzyme A:cholesterol acyltransferase inhibition using microsomes isolated from the livers of cholesterol fed ra...

J Med Chem 37: 560-2 (1994)


BindingDB Entry DOI: 10.7270/Q2542MN8
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430489
PNG
(CHEMBL2335531)
Show SMILES CSC1=CC(=O)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C11H8O2S/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50227924
PNG
(CHEMBL307709)
Show SMILES CCCCN(CCCC)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C16H26N2O/c1-4-6-11-18(12-7-5-2)16(19)17-15-10-8-9-14(3)13-15/h8-10,13H,4-7,11-12H2,1-3H3,(H,17,19)
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n/an/a 4.95E+3n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against acyl coenzyme A:cholesterol acyltransferase derived from rat adrenals

J Med Chem 32: 2318-25 (1989)


BindingDB Entry DOI: 10.7270/Q2QZ2D5R
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430487
PNG
(CHEMBL2335532)
Show SMILES CCCSC1=CC(=O)c2ccccc2C1=O |t:4|
Show InChI InChI=1S/C13H12O2S/c1-2-7-16-12-8-11(14)9-5-3-4-6-10(9)13(12)15/h3-6,8H,2,7H2,1H3
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n/an/a 5.08E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430475
PNG
(CHEMBL2335543)
Show SMILES CS(=O)C1=CC(=O)c2ccccc2C1=O |t:3|
Show InChI InChI=1S/C11H8O3S/c1-15(14)10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
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n/an/a 5.66E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430488
PNG
(CHEMBL531383 | GNF-Pf-2144)
Show SMILES CCSC1=CC(=O)c2ccccc2C1=O |t:3|
Show InChI InChI=1S/C12H10O2S/c1-2-15-11-7-10(13)8-5-3-4-6-9(8)12(11)14/h3-7H,2H2,1H3
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n/an/a 7.51E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430486
PNG
(CHEMBL2335533)
Show SMILES CCCCSC1=CC(=O)c2ccccc2C1=O |t:5|
Show InChI InChI=1S/C14H14O2S/c1-2-3-8-17-13-9-12(15)10-6-4-5-7-11(10)14(13)16/h4-7,9H,2-3,8H2,1H3
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n/an/a 7.87E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430485
PNG
(CHEMBL2335534)
Show SMILES CCCCCSC1=CC(=O)c2ccccc2C1=O |t:6|
Show InChI InChI=1S/C15H16O2S/c1-2-3-6-9-18-14-10-13(16)11-7-4-5-8-12(11)15(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3
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n/an/a 8.19E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430484
PNG
(CHEMBL2335535)
Show SMILES CCCCCCS(=O)c1cc(O)c2ccccc2c1
Show InChI InChI=1S/C16H20O2S/c1-2-3-4-7-10-19(18)14-11-13-8-5-6-9-15(13)16(17)12-14/h5-6,8-9,11-12,17H,2-4,7,10H2,1H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430474
PNG
(CHEMBL2335544)
Show SMILES Oc1cc(c(O)c2ccccc12)S(=O)C=C
Show InChI InChI=1S/C12H10O3S/c1-2-16(15)11-7-10(13)8-5-3-4-6-9(8)12(11)14/h2-7,13-14H,1H2
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n/an/a 1.78E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50227924
PNG
(CHEMBL307709)
Show SMILES CCCCN(CCCC)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C16H26N2O/c1-4-6-11-18(12-7-5-2)16(19)17-15-10-8-9-14(3)13-15/h8-10,13H,4-7,11-12H2,1-3H3,(H,17,19)
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n/an/a 2.40E+4n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against acyl coenzyme A:cholesterol acyltransferase derived from smooth muscle cells from thoracic aorta of monkeys

J Med Chem 32: 2318-25 (1989)


BindingDB Entry DOI: 10.7270/Q2QZ2D5R
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430471
PNG
(CHEMBL2335547)
Show SMILES CCCC=CS(=O)c1cc(O)c2ccccc2c1O |w:4.4|
Show InChI InChI=1S/C15H16O3S/c1-2-3-6-9-19(18)14-10-13(16)11-7-4-5-8-12(11)15(14)17/h4-10,16-17H,2-3H2,1H3
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n/an/a 2.72E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430473
PNG
(CHEMBL2335545)
Show SMILES CC=CS(=O)c1cc(O)c2ccccc2c1O |w:1.0|
Show InChI InChI=1S/C13H12O3S/c1-2-7-17(16)12-8-11(14)9-5-3-4-6-10(9)13(12)15/h2-8,14-15H,1H3
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n/an/a 2.76E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50430472
PNG
(CHEMBL2335546)
Show SMILES CCC=CS(=O)c1cc(O)c2ccccc2c1O |w:3.3|
Show InChI InChI=1S/C14H14O3S/c1-2-3-8-18(17)13-9-12(15)10-6-4-5-7-11(10)14(13)16/h3-9,15-16H,2H2,1H3
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n/an/a 3.32E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate additi...

Eur J Med Chem 62: 515-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.020
BindingDB Entry DOI: 10.7270/Q29G5P5N
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50611393
PNG
(CHEMBL5287605)
Show SMILES C\C=C\C=C\CCCCCCC(=O)CNC(C)=O
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n/an/a 3.90E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50241945
PNG
(Atractylenolide III | CHEMBL486961)
Show SMILES CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O |r,c:1|
Show InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
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n/an/a 5.51E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human SOAT1-mediated [14C]Cholesterol ester biosynthesis in CHO microsomal fraction after 5 mins in presence of [1-14C]oleoyl-CoA by TL...

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126997
BindingDB Entry DOI: 10.7270/Q2G73J95
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))		BDBM50241945
PNG
(Atractylenolide III | CHEMBL486961)
Show SMILES CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O |r,c:1|
Show InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
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n/an/a 1.01E+5n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human SOAT2-mediated [14C]Cholesterol ester biosynthesis in CHO microsomal fraction after 5 mins in presence of [1-14C]oleoyl-CoA by TL...

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126997
BindingDB Entry DOI: 10.7270/Q2G73J95
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))		BDBM50611393
PNG
(CHEMBL5287605)
Show SMILES C\C=C\C=C\CCCCCCC(=O)CNC(C)=O
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n/an/a 1.10E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50241945
PNG
(Atractylenolide III | CHEMBL486961)
Show SMILES CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O |r,c:1|
Show InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
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n/an/a 1.75E+5n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human SOAT1 mediated [14C]Cholesterol ester synthesis in CHO cells after 6 hrs in presence of [14C]Oleic acid by TLC analysis

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126997
BindingDB Entry DOI: 10.7270/Q2G73J95
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))		BDBM50241945
PNG
(Atractylenolide III | CHEMBL486961)
Show SMILES CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O |r,c:1|
Show InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
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n/an/a 1.87E+5n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human SOAT2-mediated [14C]Cholesterol ester synthesis in CHO cells after 6 hrs in presence of [14C]Oleic acid by TLC analysis

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126997
BindingDB Entry DOI: 10.7270/Q2G73J95
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50241945
PNG
(Atractylenolide III | CHEMBL486961)
Show SMILES CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O |r,c:1|
Show InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Heinrich-Heine-Universität Düsseldorf

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase

J Nat Prod 61: 347-50 (1998)


Article DOI: 10.1021/np970430b
BindingDB Entry DOI: 10.7270/Q2PN95D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50241945
PNG
(Atractylenolide III | CHEMBL486961)
Show SMILES CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O |r,c:1|
Show InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Heinrich-Heine-Universität Düsseldorf

Curated by ChEMBL


Assay Description
Inhibition of COX1

J Nat Prod 61: 347-50 (1998)


Article DOI: 10.1021/np970430b
BindingDB Entry DOI: 10.7270/Q2PN95D7
More data for this
Ligand-Target Pair