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Articleid 50034825

Compile data set for download or QSAR
Found 13 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
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50286606
PNG
((4aS,12bR)-11-Chloro-10-hydroxy-4,4,4a,12b-tetrame...)
Show SMILES CC1(C)CCC[C@]2(C)C3C=C4C(Cl)C(=O)C(=O)C=C4OC3CC[C@@]12C
Show InChI InChI=1S/C21H27ClO3/c1-19(2)7-5-8-20(3)13-10-12-16(11-14(23)18(24)17(12)22)25-15(13)6-9-21(19,20)4/h10-11,13,15,17H,5-9H2,1-4H3/t13?,15?,17?,20-,21+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50276581
PNG
((+/-)-wiedendiol B | CHEMBL456619)
Show SMILES COc1ccc(O)c(O)c1\C=C1/[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
Show InChI InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,13-14,19,23-24H,6-7,10-12H2,1-5H3/b16-13+/t14-,19-,22+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for CETP inhibition by a precipitation method to separate lipoproteins after incubation of radiolabeled HDL with LDL and CETP.


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50285079
PNG
(4-Methoxy-3-((S)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7...)
Show SMILES COc1ccc(O)c(O)c1CC1=C(C)CCC2C(C)(C)CCC[C@]12C
Show InChI InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,19,23-24H,6-7,10-13H2,1-5H3/t19?,22-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for CETP inhibition by a precipitation method to separate lipoproteins after incubation of radiolabeled HDL with LDL and CETP.


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50285079
PNG
(4-Methoxy-3-((S)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7...)
Show SMILES COc1ccc(O)c(O)c1CC1=C(C)CCC2C(C)(C)CCC[C@]12C
Show InChI InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,19,23-24H,6-7,10-13H2,1-5H3/t19?,22-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50276581
PNG
((+/-)-wiedendiol B | CHEMBL456619)
Show SMILES COc1ccc(O)c(O)c1\C=C1/[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
Show InChI InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,13-14,19,23-24H,6-7,10-12H2,1-5H3/b16-13+/t14-,19-,22+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50240865
PNG
((4aS,6aS,12aR,12bS)-10-Hydroxy-4,4,6a,12b-tetramet...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(=O)CC3=C[C@H]21
Show InChI InChI=1S/C21H28O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h11-12,17-18H,5-10H2,1-4H3/t17-,18+,20-,21-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50286611
PNG
(5,5,9,10-tetramethyl-18-oxatetracyclo[8.8.0.01,6.0...)
Show SMILES C[C@H]1CCC2C(C)(C)CCC[C@]22Oc3ccc(O)cc3C[C@]12C
Show InChI InChI=1S/C21H30O2/c1-14-6-9-18-19(2,3)10-5-11-21(18)20(14,4)13-15-12-16(22)7-8-17(15)23-21/h7-8,12,14,18,22H,5-6,9-11,13H2,1-4H3/t14-,18?,20+,21-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50286609
PNG
(1-((4aS,12bR)-9,10-Diacetyl-4,4,4a,12b-tetramethyl...)
Show SMILES CC(=O)C1C=C2OC3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)C3C=C2C(C(C)=O)=C1C(C)=O
Show InChI InChI=1S/C27H36O4/c1-15(28)18-14-22-19(24(17(3)30)23(18)16(2)29)13-20-21(31-22)9-12-27(7)25(4,5)10-8-11-26(20,27)6/h13-14,18,20-21H,8-12H2,1-7H3/t18?,20?,21?,26-,27+/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50242257
PNG
(2-((1R,2S,4aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8...)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)Cc1cc(O)ccc1O
Show InChI InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19,22-23H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50286610
PNG
(13-methoxy-5,5,9,10-tetramethyl-18-oxatetracyclo[8...)
Show SMILES COc1ccc(O)c2O[C@@]34CCCC(C)(C)C3CC[C@H](C)[C@@]4(C)Cc12
Show InChI InChI=1S/C22H32O3/c1-14-7-10-18-20(2,3)11-6-12-22(18)21(14,4)13-15-17(24-5)9-8-16(23)19(15)25-22/h8-9,14,18,23H,6-7,10-13H2,1-5H3/t14-,18?,21+,22-/m0/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50240866
PNG
((-)-ilimaquinone | 2-Hydroxy-5-methoxy-3-((1R,2S,4...)
Show SMILES COC1=CC(=O)C(=O)C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCCC3=C)C1=O
Show InChI InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14-15,18H,1,6-10,12H2,2-5H3/t14-,15?,18+,21+,22+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50286608
PNG
(CHEMBL60072 | Sulfircin analogue | Sulfuric acid m...)
Show SMILES C[C@H](CCCc1ccoc1)[C@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O
Show InChI InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28)/p-1/t19-,21+,22+,23+,25-/m1/s1
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n/an/a>1.90E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50286607
PNG
((3bR,5aR,6S,7S,9aR,9bR)-7-Hydroxy-6-hydroxymethyl-...)
Show SMILES C[C@]1(CO)[C@H](O)C(=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCc2cocc12
Show InChI InChI=1S/C20H28O4/c1-18-7-6-16-19(2,8-14(22)17(23)20(16,3)11-21)15(18)5-4-12-9-24-10-13(12)18/h9-10,15-17,21,23H,4-8,11H2,1-3H3/t15-,16+,17+,18-,19+,20+/m0/s1
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n/an/a 1.96E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay


Bioorg Med Chem Lett 5: 605-610 (1995)


Article DOI: 10.1016/0960-894X(95)00081-4
BindingDB Entry DOI: 10.7270/Q20R9PWJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%