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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'bischoff' and Initial = 'h'   
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))
BDBM50312718
PNG
(CHEMBL479527 | torcetrapib)
Show SMILES CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312714
PNG
((S)-4-cyclohexyl-2-cyclopentyl-3-((S)-fluoro(4-(tr...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCCCC1 |r|
Show InChI InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312715
PNG
((S)-4'-cyclohexyl-3'-((S)-fluoro(4-(trifluoromethy...)
Show SMILES CC(C)c1nc2CC3(CCC3)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H35F4NO/c1-17(2)27-25(26(30)19-9-11-20(12-10-19)29(31,32)33)23(18-7-4-3-5-8-18)24-21(34-27)15-28(13-6-14-28)16-22(24)35/h9-12,17-18,22,26,35H,3-8,13-16H2,1-2H3/t22-,26-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312718
PNG
(CHEMBL479527 | torcetrapib)
Show SMILES CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312718
PNG
(CHEMBL479527 | torcetrapib)
Show SMILES CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312716
PNG
((S)-4'-cyclohexyl-2'-cyclopentyl-3'-((S)-fluoro(4-...)
Show SMILES O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(cc3)C(F)(F)F)c(C3CCCCC3)c12 |r|
Show InChI InChI=1S/C31H37F4NO/c32-28(20-11-13-22(14-12-20)31(33,34)35)27-25(19-7-2-1-3-8-19)26-23(36-29(27)21-9-4-5-10-21)17-30(15-6-16-30)18-24(26)37/h11-14,19,21,24,28,37H,1-10,15-18H2/t24-,28-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312713
PNG
((S)-4-cyclohexyl-3-((S)-fluoro(4-(trifluoromethyl)...)
Show SMILES CC(C)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H35F4NO/c1-16(2)26-24(25(29)18-10-12-19(13-11-18)28(30,31)32)22(17-8-6-5-7-9-17)23-20(33-26)14-27(3,4)15-21(23)34/h10-13,16-17,21,25,34H,5-9,14-15H2,1-4H3/t21-,25-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312720
PNG
((S)-3'-((S)-fluoro(4-(trifluoromethyl)phenyl)methy...)
Show SMILES CC(C)c1nc2CC3(CCC3)C[C@H](O)c2c(-c2ccc(F)cc2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H28F5NO/c1-16(2)27-25(26(31)18-4-8-19(9-5-18)29(32,33)34)23(17-6-10-20(30)11-7-17)24-21(35-27)14-28(12-3-13-28)15-22(24)36/h4-11,16,22,26,36H,3,12-15H2,1-2H3/t22-,26-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312714
PNG
((S)-4-cyclohexyl-2-cyclopentyl-3-((S)-fluoro(4-(tr...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCCCC1 |r|
Show InChI InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312713
PNG
((S)-4-cyclohexyl-3-((S)-fluoro(4-(trifluoromethyl)...)
Show SMILES CC(C)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H35F4NO/c1-16(2)26-24(25(29)18-10-12-19(13-11-18)28(30,31)32)22(17-8-6-5-7-9-17)23-20(33-26)14-27(3,4)15-21(23)34/h10-13,16-17,21,25,34H,5-9,14-15H2,1-4H3/t21-,25-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312719
PNG
((S)-2-cyclopentyl-3-((S)-fluoro(4-(trifluoromethyl...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H30F5NO/c1-29(2)15-22-25(23(37)16-29)24(17-9-13-21(31)14-10-17)26(28(36-22)19-5-3-4-6-19)27(32)18-7-11-20(12-8-18)30(33,34)35/h7-14,19,23,27,37H,3-6,15-16H2,1-2H3/t23-,27-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312715
PNG
((S)-4'-cyclohexyl-3'-((S)-fluoro(4-(trifluoromethy...)
Show SMILES CC(C)c1nc2CC3(CCC3)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H35F4NO/c1-17(2)27-25(26(30)19-9-11-20(12-10-19)29(31,32)33)23(18-7-4-3-5-8-18)24-21(34-27)15-28(13-6-14-28)16-22(24)35/h9-12,17-18,22,26,35H,3-8,13-16H2,1-2H3/t22-,26-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312730
PNG
((S)-(4'-cyclohexyl-5'-hydroxy-2'-isopropyl-6',8'-d...)
Show SMILES CC(C)c1nc2CC3(CCC3)C[C@H](O)c2c(C2CCCCC2)c1C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H34F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,22,34H,3-8,13-16H2,1-2H3/t22-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312717
PNG
((S)-4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-(4-(...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c(Cc1ccc(cc1)C(F)(F)F)c2C1CCCCC1 |r|
Show InChI InChI=1S/C30H38F3NO/c1-29(2)17-24-27(25(35)18-29)26(20-8-4-3-5-9-20)23(28(34-24)21-10-6-7-11-21)16-19-12-14-22(15-13-19)30(31,32)33/h12-15,20-21,25,35H,3-11,16-18H2,1-2H3/t25-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312714
PNG
((S)-4-cyclohexyl-2-cyclopentyl-3-((S)-fluoro(4-(tr...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCCCC1 |r|
Show InChI InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312732
PNG
((S)-(4'-cyclohexyl-2'-cyclopentyl-5'-hydroxy-6',8'...)
Show SMILES O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c(C(=O)c3ccc(cc3)C(F)(F)F)c(C3CCCCC3)c12 |r|
Show InChI InChI=1S/C31H36F3NO2/c32-31(33,34)22-13-11-21(12-14-22)29(37)27-25(19-7-2-1-3-8-19)26-23(35-28(27)20-9-4-5-10-20)17-30(15-6-16-30)18-24(26)36/h11-14,19-20,24,36H,1-10,15-18H2/t24-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50344969
PNG
(CHEMBL1778340 | [(4R,6S)-8-Chloro-6-(2,3-dimethoxy...)
Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C24H24ClNO6/c1-12(2)22-20-14-9-8-13(25)10-16(14)23(15-6-5-7-17(29-3)24(15)30-4)31-18(11-19(27)28)21(20)26-32-22/h5-10,12,18,23H,11H2,1-4H3,(H,27,28)/t18-,23-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312716
PNG
((S)-4'-cyclohexyl-2'-cyclopentyl-3'-((S)-fluoro(4-...)
Show SMILES O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(cc3)C(F)(F)F)c(C3CCCCC3)c12 |r|
Show InChI InChI=1S/C31H37F4NO/c32-28(20-11-13-22(14-12-20)31(33,34)35)27-25(19-7-2-1-3-8-19)26-23(36-29(27)21-9-4-5-10-21)17-30(15-6-16-30)18-24(26)37/h11-14,19,21,24,28,37H,1-10,15-18H2/t24-,28-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312731
PNG
((S)-(4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dime...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c(C(=O)c1ccc(cc1)C(F)(F)F)c2C1CCCCC1 |r|
Show InChI InChI=1S/C30H36F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,23,35H,3-11,16-17H2,1-2H3/t23-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312716
PNG
((S)-4'-cyclohexyl-2'-cyclopentyl-3'-((S)-fluoro(4-...)
Show SMILES O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(cc3)C(F)(F)F)c(C3CCCCC3)c12 |r|
Show InChI InChI=1S/C31H37F4NO/c32-28(20-11-13-22(14-12-20)31(33,34)35)27-25(19-7-2-1-3-8-19)26-23(36-29(27)21-9-4-5-10-21)17-30(15-6-16-30)18-24(26)37/h11-14,19,21,24,28,37H,1-10,15-18H2/t24-,28-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312715
PNG
((S)-4'-cyclohexyl-3'-((S)-fluoro(4-(trifluoromethy...)
Show SMILES CC(C)c1nc2CC3(CCC3)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H35F4NO/c1-17(2)27-25(26(30)19-9-11-20(12-10-19)29(31,32)33)23(18-7-4-3-5-8-18)24-21(34-27)15-28(13-6-14-28)16-22(24)35/h9-12,17-18,22,26,35H,3-8,13-16H2,1-2H3/t22-,26-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312728
PNG
((S)-(2',4'-dicyclopentyl-5'-hydroxy-6',8'-dihydro-...)
Show SMILES O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c(C(=O)c3ccc(cc3)C(F)(F)F)c(C3CCCC3)c12 |r|
Show InChI InChI=1S/C30H34F3NO2/c31-30(32,33)21-12-10-20(11-13-21)28(36)26-24(18-6-1-2-7-18)25-22(34-27(26)19-8-3-4-9-19)16-29(14-5-15-29)17-23(25)35/h10-13,18-19,23,35H,1-9,14-17H2/t23-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312711
PNG
((S)-4'-cyclohexyl-3'-((S)-hydroxy(4-(trifluorometh...)
Show SMILES CC(C)c1nc2CC3(CCC3)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H36F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,22,27,34-35H,3-8,13-16H2,1-2H3/t22-,27-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312729
PNG
((S)-(4-cyclohexyl-5-hydroxy-2-isopropyl-7,7-dimeth...)
Show SMILES CC(C)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCCCC2)c1C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H34F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,33H,5-9,14-15H2,1-4H3/t21-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312713
PNG
((S)-4-cyclohexyl-3-((S)-fluoro(4-(trifluoromethyl)...)
Show SMILES CC(C)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H35F4NO/c1-16(2)26-24(25(29)18-10-12-19(13-11-18)28(30,31)32)22(17-8-6-5-7-9-17)23-20(33-26)14-27(3,4)15-21(23)34/h10-13,16-17,21,25,34H,5-9,14-15H2,1-4H3/t21-,25-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312709
PNG
(CHEMBL1080749 | trans-4-cyclohexyl-3-(hydroxy(4-(t...)
Show SMILES CC(C)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCCCC2)c1[C@@H](O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H36F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,26,33-34H,5-9,14-15H2,1-4H3/t21-,26-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312727
PNG
((S)-(2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-5,6,...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c(C(=O)c1ccc(cc1)C(F)(F)F)c2C1CCCC1 |r|
Show InChI InChI=1S/C29H34F3NO2/c1-28(2)15-21-24(22(34)16-28)23(17-7-3-4-8-17)25(26(33-21)18-9-5-6-10-18)27(35)19-11-13-20(14-12-19)29(30,31)32/h11-14,17-18,22,34H,3-10,15-16H2,1-2H3/t22-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312710
PNG
(CHEMBL1080750 | trans-4-cyclohexyl-2-cyclopentyl-3...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c([C@@H](O)c1ccc(cc1)C(F)(F)F)c2C1CCCCC1 |r|
Show InChI InChI=1S/C30H38F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,23,28,35-36H,3-11,16-17H2,1-2H3/t23-,28-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312712
PNG
((S)-4'-cyclohexyl-2'-cyclopentyl-3'-((S)-hydroxy(4...)
Show SMILES O[C@@H](c1ccc(cc1)C(F)(F)F)c1c(nc2CC3(CCC3)C[C@H](O)c2c1C1CCCCC1)C1CCCC1 |r|
Show InChI InChI=1S/C31H38F3NO2/c32-31(33,34)22-13-11-21(12-14-22)29(37)27-25(19-7-2-1-3-8-19)26-23(35-28(27)20-9-4-5-10-20)17-30(15-6-16-30)18-24(26)36/h11-14,19-20,24,29,36-37H,1-10,15-18H2/t24-,29-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50344972
PNG
(1-{2-[(4R,6S)-8-Chloro-6-(2,3-dimethoxy-phenyl)-1-...)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC3)C(O)=O)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C30H33ClN2O7/c1-16(2)27-25-19-9-8-18(31)14-21(19)28(20-6-5-7-22(37-3)29(20)38-4)39-23(26(25)32-40-27)15-24(34)33-12-10-17(11-13-33)30(35)36/h5-9,14,16-17,23,28H,10-13,15H2,1-4H3,(H,35,36)/t23-,28-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50344971
PNG
((1-{2-[(4R,6S)-8-Chloro-6-(2,3-dimethoxy-phenyl)-1...)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(O)=O)CC3)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C31H35ClN2O7/c1-17(2)29-27-20-9-8-19(32)15-22(20)30(21-6-5-7-23(38-3)31(21)39-4)40-24(28(27)33-41-29)16-25(35)34-12-10-18(11-13-34)14-26(36)37/h5-9,15,17-18,24,30H,10-14,16H2,1-4H3,(H,36,37)/t24-,30-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50344970
PNG
(2-[(4R,6S)-8-Chloro-6-(2,3-dimethoxy-phenyl)-1-iso...)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](O)C3)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C28H31ClN2O6/c1-15(2)26-24-18-9-8-16(29)12-20(18)27(19-6-5-7-21(34-3)28(19)35-4)36-22(25(24)30-37-26)13-23(33)31-11-10-17(32)14-31/h5-9,12,15,17,22,27,32H,10-11,13-14H2,1-4H3/t17-,22-,27-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50344968
PNG
(CHEMBL1777819 | [(4S,6R)-8-Chloro-6-(2,3-dimethoxy...)
Show SMILES COc1cccc([C@@H]2O[C@@H](CC(O)=O)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C24H24ClNO6/c1-12(2)22-20-14-9-8-13(25)10-16(14)23(15-6-5-7-17(29-3)24(15)30-4)31-18(11-19(27)28)21(20)26-32-22/h5-10,12,18,23H,11H2,1-4H3,(H,27,28)/t18-,23-/m0/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50118897
PNG
((1-{2-[1-(3-Acetoxy-2,2-dimethyl-propyl)-7-chloro-...)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(O)=O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339917
PNG
(1-(2-((1R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-i...)
Show SMILES COc1cccc([C@@H]2CN(CC(=O)N3CCC(CC3)C(O)=O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C30H37ClN2O6/c1-18(2)14-24-21-9-8-20(31)15-23(21)25(22-6-5-7-26(38-3)28(22)39-4)16-33(29(24)35)17-27(34)32-12-10-19(11-13-32)30(36)37/h5-9,15,18-19,24-25H,10-14,16-17H2,1-4H3,(H,36,37)/t24-,25+/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50344973
PNG
(2-((3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-h...)
Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C24H28ClNO7/c1-24(2,13-27)12-26-17-9-8-14(25)10-16(17)21(33-19(23(26)30)11-20(28)29)15-6-5-7-18(31-3)22(15)32-4/h5-10,19,21,27H,11-13H2,1-4H3,(H,28,29)/t19-,21-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50118898
PNG
((1-{2-[7-Chloro-5-(2,3-dimethoxy-phenyl)-1-(3-hydr...)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(O)=O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312725
PNG
((S)-(2'-cyclopentyl-5'-hydroxy-4'-isopropyl-6',8'-...)
Show SMILES CC(C)c1c2[C@@H](O)CC3(CCC3)Cc2nc(C2CCCC2)c1C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F3NO2/c1-16(2)22-23-20(14-27(12-5-13-27)15-21(23)33)32-25(17-6-3-4-7-17)24(22)26(34)18-8-10-19(11-9-18)28(29,30)31/h8-11,16-17,21,33H,3-7,12-15H2,1-2H3/t21-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312717
PNG
((S)-4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-(4-(...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c(Cc1ccc(cc1)C(F)(F)F)c2C1CCCCC1 |r|
Show InChI InChI=1S/C30H38F3NO/c1-29(2)17-24-27(25(35)18-29)26(20-8-4-3-5-9-20)23(28(34-24)21-10-6-7-11-21)16-19-12-14-22(15-13-19)30(31,32)33/h12-15,20-21,25,35H,3-11,16-18H2,1-2H3/t25-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339916
PNG
(CHEMBL1761660 | trans-rac-7-chloro-1-isobutyl-5-(2...)
Show SMILES COc1ccccc1[C@H]1CN(CC(=O)N2CCCCC2)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C28H35ClN2O3/c1-19(2)15-24-21-12-11-20(29)16-23(21)25(22-9-5-6-10-26(22)34-3)17-31(28(24)33)18-27(32)30-13-7-4-8-14-30/h5-6,9-12,16,19,24-25H,4,7-8,13-15,17-18H2,1-3H3/t24-,25-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339918
PNG
(CHEMBL1761662 | trans-rac-1-(2-(7-chloro-5-(2,3-di...)
Show SMILES COc1cccc([C@H]2CN(CC(=O)N3CCC(CC3)C(O)=O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C30H37ClN2O6/c1-18(2)14-24-21-9-8-20(31)15-23(21)25(22-6-5-7-26(38-3)28(22)39-4)16-33(29(24)35)17-27(34)32-12-10-19(11-13-32)30(36)37/h5-9,15,18-19,24-25H,10-14,16-17H2,1-4H3,(H,36,37)/t24-,25-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312705
PNG
((S)-benzyl 4-(2-cyclopentyl-5-hydroxy-7,7-dimethyl...)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCCC1)c(C(=O)c1ccc(cc1)C(F)(F)F)c2C1CCN(CC1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C37H41F3N2O4/c1-36(2)20-28-31(29(43)21-36)30(24-16-18-42(19-17-24)35(45)46-22-23-8-4-3-5-9-23)32(33(41-28)25-10-6-7-11-25)34(44)26-12-14-27(15-13-26)37(38,39)40/h3-5,8-9,12-15,24-25,29,43H,6-7,10-11,16-22H2,1-2H3/t29-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339919
PNG
(CHEMBL1761661 | trans-rac-1-(2-(7-chloro-1-isobuty...)
Show SMILES COc1ccccc1[C@H]1CN(CC(=O)N2CCC(CC2)C(O)=O)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C29H35ClN2O5/c1-18(2)14-24-21-9-8-20(30)15-23(21)25(22-6-4-5-7-26(22)37-3)16-32(28(24)34)17-27(33)31-12-10-19(11-13-31)29(35)36/h4-9,15,18-19,24-25H,10-14,16-17H2,1-3H3,(H,35,36)/t24-,25-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312724
PNG
((S)-(2-cyclopentyl-5-hydroxy-4-isopropyl-7,7-dimet...)
Show SMILES CC(C)c1c2[C@@H](O)CC(C)(C)Cc2nc(C2CCCC2)c1C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C27H32F3NO2/c1-15(2)21-22-19(13-26(3,4)14-20(22)32)31-24(16-7-5-6-8-16)23(21)25(33)17-9-11-18(12-10-17)27(28,29)30/h9-12,15-16,20,32H,5-8,13-14H2,1-4H3/t20-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312722
PNG
((S)-(2'-cyclopentyl-5'-hydroxy-4'-propyl-6',8'-dih...)
Show SMILES CCCc1c2[C@@H](O)CC3(CCC3)Cc2nc(C2CCCC2)c1C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F3NO2/c1-2-6-20-23-21(15-27(13-5-14-27)16-22(23)33)32-25(17-7-3-4-8-17)24(20)26(34)18-9-11-19(12-10-18)28(29,30)31/h9-12,17,22,33H,2-8,13-16H2,1H3/t22-/m0/s1
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Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339920
PNG
(CHEMBL1761659 | trans-rac-1-(2-(7-chloro-5-(2-chlo...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(=O)N2CCC(CC2)C(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H32Cl2N2O4/c1-17(2)13-23-20-8-7-19(29)14-22(20)24(21-5-3-4-6-25(21)30)15-32(27(23)34)16-26(33)31-11-9-18(10-12-31)28(35)36/h3-8,14,17-18,23-24H,9-13,15-16H2,1-2H3,(H,35,36)/t23-,24-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339921
PNG
(CHEMBL1761656 | trans-rac-2-(7-chloro-5-(2,3-dimet...)
Show SMILES COc1cccc([C@H]2CN(CC(O)=O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C24H28ClNO5/c1-14(2)10-19-16-9-8-15(25)11-18(16)20(12-26(24(19)29)13-22(27)28)17-6-5-7-21(30-3)23(17)31-4/h5-9,11,14,19-20H,10,12-13H2,1-4H3,(H,27,28)/t19-,20-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339922
PNG
(CHEMBL1761658 | trans-rac-2-(1-(2-(7-chloro-5-(2-c...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(=O)N2CCC(CC(O)=O)CC2)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C29H34Cl2N2O4/c1-18(2)13-24-21-8-7-20(30)15-23(21)25(22-5-3-4-6-26(22)31)16-33(29(24)37)17-27(34)32-11-9-19(10-12-32)14-28(35)36/h3-8,15,18-19,24-25H,9-14,16-17H2,1-2H3,(H,35,36)/t24-,25-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50344968
PNG
(CHEMBL1777819 | [(4S,6R)-8-Chloro-6-(2,3-dimethoxy...)
Show SMILES COc1cccc([C@@H]2O[C@@H](CC(O)=O)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C24H24ClNO6/c1-12(2)22-20-14-9-8-13(25)10-16(14)23(15-6-5-7-17(29-3)24(15)30-4)31-18(11-19(27)28)21(20)26-32-22/h5-10,12,18,23H,11H2,1-4H3,(H,27,28)/t18-,23-/m0/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...


Bioorg Med Chem Lett 21: 3648-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.092
BindingDB Entry DOI: 10.7270/Q2WW7J0X
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50339923
PNG
(CHEMBL1761655 | trans-rac-2-(5-(2-methoxyphenyl)-7...)
Show SMILES COc1ccccc1[C@H]1CN(CC(O)=O)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C23H26ClNO4/c1-14(2)10-19-16-9-8-15(24)11-18(16)20(12-25(23(19)28)13-22(26)27)17-6-4-5-7-21(17)29-3/h4-9,11,14,19-20H,10,12-13H2,1-3H3,(H,26,27)/t19-,20-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting


Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
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