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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cholesteryl ester transfer protein' and Ligand = 'BDBM50334829'   
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))
BDBM50334829
PNG
(CHEMBL1643161 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-24-26(18)38-27(34-24)20-2-6-22(7-3-20)33-25(37)17-35-10-12-36(13-11-35)23-8-4-21(5-9-23)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334829
PNG
(CHEMBL1643161 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-24-26(18)38-27(34-24)20-2-6-22(7-3-20)33-25(37)17-35-10-12-36(13-11-35)23-8-4-21(5-9-23)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
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Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CETP


Bioorg Med Chem Lett 21: 1890-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.090
BindingDB Entry DOI: 10.7270/Q2NG4QW6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334829
PNG
(CHEMBL1643161 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-24-26(18)38-27(34-24)20-2-6-22(7-3-20)33-25(37)17-35-10-12-36(13-11-35)23-8-4-21(5-9-23)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
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PC sid
UniChem

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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair