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Articleid 50034884

Compile data set for download or QSAR
Found 10 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))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM83205
PNG
((E,2S,3R)-2-amino-4-octadecene-1,3-diol | (E,2S,3R...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Show InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
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n/an/a 1.15E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50244355
PNG
((2S,3R)-2-amino-1,3-octadecanediol | (2S,3R)-2-ami...)
Show SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
Show InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
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n/an/a 1.29E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50366476
PNG
(CHEMBL1159544)
Show SMILES CCCCCCCCCCCCC\C=C\C(O)C(N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24+/m1/s1
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n/an/a 1.97E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50403614
PNG
(CHEMBL2062153 | U-106305)
Show SMILES CC(C)CNC(=O)\C=C\[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1\C=C\[C@@H]1C[C@H]1C
Show InChI InChI=1S/C28H41NO/c1-15(2)14-29-28(30)7-6-19-10-21(19)23-12-25(23)27-13-26(27)24-11-22(24)20-9-18(20)5-4-17-8-16(17)3/h4-7,15-27H,8-14H2,1-3H3,(H,29,30)/b5-4+,7-6+/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+/m1/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 measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50289521
PNG
(CHEMBL37460 | Hexadecanoic acid ((3E,7E)-(1S,2R)-2...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CC\C=C\CCCCCCCCC
Show InChI InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m0/s1
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n/an/a 4.68E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50289524
PNG
(CHEMBL418412 | Hexadecanoic acid ((3E,7E,9E)-(1S,2...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CC\C=C\C=C\CCCCCCC
Show InChI InChI=1S/C34H63NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,19,21,27,29,32-33,36-37H,3-14,16,18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b17-15+,21-19+,29-27+/t32-,33+/m0/s1
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n/an/a 5.73E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50289523
PNG
(CHEMBL35292 | Hexadecanoic acid ((E)-(1S,2R)-2-hyd...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Show InChI InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
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n/an/a 6.56E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50289525
PNG
(CHEMBL33771 | Hexadecanoic acid ((3E,7E)-(1S,2R)-2...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CC\C=C\CCCCCCCC(C)C
Show InChI InChI=1S/C35H67NO3/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(39)36-33(31-37)34(38)29-26-23-20-17-14-12-13-16-19-22-25-28-32(2)3/h14,17,26,29,32-34,37-38H,4-13,15-16,18-25,27-28,30-31H2,1-3H3,(H,36,39)/b17-14+,29-26+/t33-,34+/m0/s1
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n/an/a 8.63E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50289522
PNG
(CHEMBL34522 | SPHINGOSYLPHOSPHORYLCHLOLINE | Sphin...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+2/b18-17+
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n/an/a 1.57E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)


Bioorg Med Chem Lett 7: 1481-1482 (1997)


Article DOI: 10.1016/S0960-894X(97)00248-5
BindingDB Entry DOI: 10.7270/Q2SX6DR5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%