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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50014642   
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
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145552
PNG
(2,2-Dimethyl-thiopropionic acid S-(4,5-dichloro-2-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(Cl)c(Cl)cc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H33Cl2NO2S/c1-15(2)9-12-23(10-7-6-8-11-23)20(27)26-18-13-16(24)17(25)14-19(18)29-21(28)22(3,4)5/h13-15H,6-12H2,1-5H3,(H,26,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50092197
PNG
(CHEMBL313006 | S-2-(1-(2-ethylbutyl)cyclohexanecar...)
Show SMILES CCC(CC)CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C
Show InChI InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
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PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145558
PNG
(2,2-Dimethyl-thiopropionic acid S-(5-chloro-2-{[1-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1ccc(Cl)cc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-10-9-17(24)15-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145541
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-chloro-2-{[1-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(Cl)ccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-15-17(24)9-10-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145551
PNG
(2,2-Dimethyl-thiopropionic acid S-(2-{[1-(3-methyl...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(ccc1SC(=O)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C24H34F3NO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(29)28-18-15-17(24(25,26)27)9-10-19(18)31-21(30)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,28,29)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145557
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-cyano-2-{[1-(...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(ccc1SC(=O)C(C)(C)C)C#N
Show InChI InChI=1S/C24H34N2O2S/c1-17(2)11-14-24(12-7-6-8-13-24)21(27)26-19-15-18(16-25)9-10-20(19)29-22(28)23(3,4)5/h9-10,15,17H,6-8,11-14H2,1-5H3,(H,26,27)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145546
PNG
(2,2-Dimethyl-thiopropionic acid S-{4-chloro-2-[(1-...)
Show SMILES CC(C)(C)C(=O)Sc1ccc(Cl)cc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H26ClNO2S/c1-18(2,3)17(23)24-15-9-8-13(20)12-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145549
PNG
(2,2-Dimethyl-thiopropionic acid S-{2-[(1-methyl-cy...)
Show SMILES CC(C)(C)C(=O)Sc1ccc(cc1NC(=O)C1(C)CCCCC1)C(F)(F)F
Show InChI InChI=1S/C20H26F3NO2S/c1-18(2,3)17(26)27-15-9-8-13(20(21,22)23)12-14(15)24-16(25)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,24,25)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145550
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-fluoro-2-{[1-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(F)ccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H34FNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-15-17(24)9-10-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145547
PNG
(2,2-Dimethyl-thiopropionic acid S-(2-{[1-(3-methyl...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H35NO2S/c1-17(2)13-16-23(14-9-6-10-15-23)20(25)24-18-11-7-8-12-19(18)27-21(26)22(3,4)5/h7-8,11-12,17H,6,9-10,13-16H2,1-5H3,(H,24,25)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145556
PNG
(2,2-Dimethyl-thiopropionic acid S-{4-fluoro-2-[(1-...)
Show SMILES CC(C)(C)C(=O)Sc1ccc(F)cc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H26FNO2S/c1-18(2,3)17(23)24-15-9-8-13(20)12-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
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n/an/a 7.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145544
PNG
(2,2-Dimethyl-thiopropionic acid S-{2-[(1-methyl-cy...)
Show SMILES CC(C)(C)C(=O)Sc1ccccc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H27NO2S/c1-18(2,3)17(22)23-15-11-7-6-10-14(15)20-16(21)19(4)12-8-5-9-13-19/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,20,21)
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n/an/a 7.20E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145548
PNG
(2,2-Dimethyl-thiopropionic acid S-{5-fluoro-2-[(1-...)
Show SMILES CC(C)(C)C(=O)Sc1cc(F)ccc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H26FNO2S/c1-18(2,3)17(23)24-15-12-13(20)8-9-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
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n/an/a 7.80E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145555
PNG
(2,2-Dimethyl-thiopropionic acid S-{4-cyano-2-[(1-m...)
Show SMILES CC(C)(C)C(=O)Sc1ccc(cc1NC(=O)C1(C)CCCCC1)C#N
Show InChI InChI=1S/C20H26N2O2S/c1-19(2,3)18(24)25-16-9-8-14(13-21)12-15(16)22-17(23)20(4)10-6-5-7-11-20/h8-9,12H,5-7,10-11H2,1-4H3,(H,22,23)
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n/an/a 1.02E+5n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145543
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-methoxy-2-{[1...)
Show SMILES COc1ccc(SC(=O)C(C)(C)C)c(NC(=O)C2(CCC(C)C)CCCCC2)c1
Show InChI InChI=1S/C24H37NO3S/c1-17(2)12-15-24(13-8-7-9-14-24)21(26)25-19-16-18(28-6)10-11-20(19)29-22(27)23(3,4)5/h10-11,16-17H,7-9,12-15H2,1-6H3,(H,25,26)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145554
PNG
(2,2-Dimethyl-thiopropionic acid 2-fluoro-6-[(1-met...)
Show SMILES CC(C)(C)C(=O)Sc1c(F)cccc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H26FNO2S/c1-18(2,3)17(23)24-15-13(20)9-8-10-14(15)21-16(22)19(4)11-6-5-7-12-19/h8-10H,5-7,11-12H2,1-4H3,(H,21,22)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145542
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-methyl-2-{[1-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(C)ccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C24H37NO2S/c1-17(2)12-15-24(13-8-7-9-14-24)21(26)25-19-16-18(3)10-11-20(19)28-22(27)23(4,5)6/h10-11,16-17H,7-9,12-15H2,1-6H3,(H,25,26)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145545
PNG
(2,2-Dimethyl-thiopropionic acid S-{4-methoxy-2-[(1...)
Show SMILES COc1ccc(SC(=O)C(C)(C)C)c(NC(=O)C2(C)CCCCC2)c1
Show InChI InChI=1S/C20H29NO3S/c1-19(2,3)18(23)25-16-10-9-14(24-5)13-15(16)21-17(22)20(4)11-7-6-8-12-20/h9-10,13H,6-8,11-12H2,1-5H3,(H,21,22)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50145553
PNG
(2,2-Dimethyl-thiopropionic acid S-{3,5-difluoro-2-...)
Show SMILES CC(C)(C)C(=O)Sc1cc(F)cc(F)c1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H25F2NO2S/c1-18(2,3)17(24)25-14-11-12(20)10-13(21)15(14)22-16(23)19(4)8-6-5-7-9-19/h10-11H,5-9H2,1-4H3,(H,22,23)
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MMDB

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n/an/a>3.00E+5n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...


Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair