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PubMed code 21041082

Compile data set for download or QSAR
Found 18 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))
BDBM50331754
PNG
(CHEMBL1288516 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(ccc1OC)C(C)C)C(F)(F)F
Show InChI InChI=1S/C29H26F9NO3/c1-16(2)18-5-8-25(41-3)24(12-18)23-7-6-20(27(30,31)32)11-19(23)15-39(26(40)42-4)14-17-9-21(28(33,34)35)13-22(10-17)29(36,37)38/h5-13,16H,14-15H2,1-4H3
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n/an/a 108n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331755
PNG
(CHEMBL1288517 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(C(C)C)c(F)cc1OC)C(F)(F)F
Show InChI InChI=1S/C29H25F10NO3/c1-15(2)22-11-23(25(42-3)12-24(22)30)21-6-5-18(27(31,32)33)9-17(21)14-40(26(41)43-4)13-16-7-19(28(34,35)36)10-20(8-16)29(37,38)39/h5-12,15H,13-14H2,1-4H3
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n/an/a 117n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331759
PNG
(CHEMBL1290417 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(ccc1OC)C(C)C)[N+]([O-])=O
Show InChI InChI=1S/C28H26F6N2O5/c1-16(2)18-5-8-25(40-3)24(12-18)23-7-6-22(36(38)39)11-19(23)15-35(26(37)41-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15H2,1-4H3
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n/an/a 134n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331753
PNG
(CHEMBL1290190 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES CCc1ccc(OC)c(c1)-c1ccc(cc1CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OC)C(F)(F)F
Show InChI InChI=1S/C28H24F9NO3/c1-4-16-5-8-24(40-2)23(11-16)22-7-6-19(26(29,30)31)12-18(22)15-38(25(39)41-3)14-17-9-20(27(32,33)34)13-21(10-17)28(35,36)37/h5-13H,4,14-15H2,1-3H3
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n/an/a 210n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331762
PNG
(CHEMBL1290759 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(ccc1OC)C(C)C)C#N
Show InChI InChI=1S/C29H26F6N2O3/c1-17(2)20-6-8-26(39-3)25(12-20)24-7-5-18(14-36)9-21(24)16-37(27(38)40-4)15-19-10-22(28(30,31)32)13-23(11-19)29(33,34)35/h5-13,17H,15-16H2,1-4H3
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n/an/a 224n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331761
PNG
(CHEMBL1290643 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(I)ccc1-c1cc(ccc1OC)C(C)C
Show InChI InChI=1S/C28H26F6INO3/c1-16(2)18-5-8-25(38-3)24(12-18)23-7-6-22(35)11-19(23)15-36(26(37)39-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15H2,1-4H3
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n/an/a 365n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331751
PNG
(CHEMBL1289987 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(OC)ccc1OC)C(F)(F)F
Show InChI InChI=1S/C27H22F9NO4/c1-39-20-5-7-23(40-2)22(12-20)21-6-4-17(25(28,29)30)10-16(21)14-37(24(38)41-3)13-15-8-18(26(31,32)33)11-19(9-15)27(34,35)36/h4-12H,13-14H2,1-3H3
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n/an/a 444n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331750
PNG
(CHEMBL1289871 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(C)ccc1OC)C(F)(F)F
Show InChI InChI=1S/C27H22F9NO3/c1-15-4-7-23(39-2)22(8-15)21-6-5-18(25(28,29)30)11-17(21)14-37(24(38)40-3)13-16-9-19(26(31,32)33)12-20(10-16)27(34,35)36/h4-12H,13-14H2,1-3H3
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n/an/a 469n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331763
PNG
(CHEMBL1289088 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(OC)ccc1-c1cc(ccc1OC)C(C)C
Show InChI InChI=1S/C29H29F6NO4/c1-17(2)19-6-9-26(39-4)25(13-19)24-8-7-23(38-3)12-20(24)16-36(27(37)40-5)15-18-10-21(28(30,31)32)14-22(11-18)29(33,34)35/h6-14,17H,15-16H2,1-5H3
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n/an/a 694n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331756
PNG
(CHEMBL1288518 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES CCCc1ccc(OC)c(c1)-c1ccc(cc1CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OC)C(F)(F)F
Show InChI InChI=1S/C29H26F9NO3/c1-4-5-17-6-9-25(41-2)24(12-17)23-8-7-20(27(30,31)32)13-19(23)16-39(26(40)42-3)15-18-10-21(28(33,34)35)14-22(11-18)29(36,37)38/h6-14H,4-5,15-16H2,1-3H3
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n/an/a 753n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331765
PNG
(CHEMBL1289323 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(Cl)ccc1-c1cc(ccc1OC)C(C)C
Show InChI InChI=1S/C28H26ClF6NO3/c1-16(2)18-5-8-25(38-3)24(12-18)23-7-6-22(29)11-19(23)15-36(26(37)39-4)14-17-9-20(27(30,31)32)13-21(10-17)28(33,34)35/h5-13,16H,14-15H2,1-4H3
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n/an/a 1.43E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331749
PNG
(CHEMBL1289763 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1ccccc1OC)C(F)(F)F
Show InChI InChI=1S/C26H20F9NO3/c1-38-22-6-4-3-5-21(22)20-8-7-17(24(27,28)29)11-16(20)14-36(23(37)39-2)13-15-9-18(25(30,31)32)12-19(10-15)26(33,34)35/h3-12H,13-14H2,1-2H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331764
PNG
(CHEMBL1289209 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(F)ccc1-c1cc(ccc1OC)C(C)C
Show InChI InChI=1S/C28H26F7NO3/c1-16(2)18-5-8-25(38-3)24(12-18)23-7-6-22(29)11-19(23)15-36(26(37)39-4)14-17-9-20(27(30,31)32)13-21(10-17)28(33,34)35/h5-13,16H,14-15H2,1-4H3
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n/an/a 1.73E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331757
PNG
(CHEMBL1288519 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(ccc1OC)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C30H28F9NO3/c1-27(2,3)19-7-9-25(42-4)24(14-19)23-8-6-20(28(31,32)33)12-18(23)16-40(26(41)43-5)15-17-10-21(29(34,35)36)13-22(11-17)30(37,38)39/h6-14H,15-16H2,1-5H3
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n/an/a 2.59E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331758
PNG
(CHEMBL1290302 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1ccccc1-c1cc(ccc1OC)C(C)C
Show InChI InChI=1S/C28H27F6NO3/c1-17(2)19-9-10-25(37-3)24(13-19)23-8-6-5-7-20(23)16-35(26(36)38-4)15-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h5-14,17H,15-16H2,1-4H3
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n/an/a 3.83E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331752
PNG
(CHEMBL1290083 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES CCOc1ccc(C)cc1-c1ccc(cc1CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OC)C(F)(F)F
Show InChI InChI=1S/C28H24F9NO3/c1-4-41-24-8-5-16(2)9-23(24)22-7-6-19(26(29,30)31)12-18(22)15-38(25(39)40-3)14-17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h5-13H,4,14-15H2,1-3H3
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n/an/a 4.49E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331760
PNG
(CHEMBL1290527 | methyl(4-amino-5'-isopropyl-2'-met...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(N)ccc1-c1cc(ccc1OC)C(C)C
Show InChI InChI=1S/C28H28F6N2O3/c1-16(2)18-5-8-25(38-3)24(12-18)23-7-6-22(35)11-19(23)15-36(26(37)39-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15,35H2,1-4H3
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n/an/a 4.66E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50331766
PNG
(CHEMBL1288520 | methyl 3,5-bis(trifluoromethyl)ben...)
Show SMILES COC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(ccc1-c1cc(ccc1OC)C(C)C)C(C)(C)C
Show InChI InChI=1S/C32H35F6NO3/c1-19(2)21-8-11-28(41-6)27(15-21)26-10-9-23(30(3,4)5)14-22(26)18-39(29(40)42-7)17-20-12-24(31(33,34)35)16-25(13-20)32(36,37)38/h8-16,19H,17-18H2,1-7H3
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n/an/a 9.51E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis


Bioorg Med Chem Lett 20: 7469-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.019
BindingDB Entry DOI: 10.7270/Q2FF3SMV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%