Reaction Details Report a problem with these data
Target
Cholesteryl ester transfer protein
Ligand
BDBM50206839
Substrate
n/a
Meas. Tech.
ChEMBL_454785 (CHEMBL886813)
IC50
2915±n/a nM
Citation
 Eary, CT; Jones, ZS; Groneberg, RD; Burgess, LE; Mareska, DA; Drew, MD; Blake, JF; Laird, ER; Balachari, D; O'Sullivan, M; Allen, A; Marsh, V Tetrazole and ester substituted tetrahydoquinoxalines as potent cholesteryl ester transfer protein inhibitors. Bioorg Med Chem Lett 17:2608-13 (2007) [PubMed]  Article 
Target
Name:
Cholesteryl ester transfer protein
Synonyms:
CETP | CETP_HUMAN | Cholesteryl ester transfer protein (CETP) | Lipid transfer protein I
Type:
Enzyme
Mol. Mass.:
54751.53
Organism:
Homo sapiens (Human)
Description:
P11597
Residue:
493
Sequence:
MLAATVLTLALLGNAHACSKGTSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQVKYGLHNIQISHLSIASSQVELVEAKSIDVSIQNVSVVFKGTLKYGYTTAWWLGIDQSIDFEIDSAIDLQINTQLTCDSGRVRTDAPDCYLSFHKLLLHLQGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAASILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKNVSEDLPLPTFSPTLLGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTNQEIFQEVVGGFPSQAQVTVHCLKMPKISCQNKGVVVNSSVMVKFLFPRPDQQHSVAYTFEEDIVTTVQASYSKKKLFLSLLDFQITPKTVSNLTESSSESVQSFLQSMITAVGIPEVMSRLEVVFTALMNSKGVSLFDIINPEIITRDGFLLLQMDFGFPEHLLVDFLQSLS
  
Inhibitor
Name:
BDBM50206839
Synonyms:
2-((1r,4r)-4-((4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)methyl)cyclohexyl)acetic acid | CHEMBL439877
Type:
Small organic molecule
Emp. Form.:
C31H33F9N6O2
Mol. Mass.:
692.6183
SMILES:
CCC1CN(C(c2nnn(C)n2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(ccc2N1C[C@H]1CC[C@H](CC(O)=O)CC1)C(F)(F)F |w:5.4,2.1,wU:37.41,wD:34.37,(15.92,-9.74,;14.58,-10.51,;13.24,-9.74,;13.23,-8.21,;11.9,-7.44,;11.89,-5.9,;10.55,-5.13,;9.14,-5.76,;8.11,-4.61,;8.87,-3.27,;8.24,-1.87,;10.38,-3.59,;13.22,-5.12,;14.54,-5.9,;15.83,-5.14,;15.83,-3.65,;14.51,-2.88,;13.21,-3.64,;14.5,-1.31,;14.5,.24,;12.91,-1.32,;16,-1.3,;17.21,-5.93,;18.55,-6.7,;18,-4.55,;16.47,-7.23,;10.57,-8.22,;9.23,-7.45,;7.9,-8.23,;7.91,-9.77,;9.23,-10.53,;10.56,-9.76,;11.91,-10.52,;11.92,-12.07,;10.58,-12.84,;9.24,-12.08,;7.92,-12.85,;7.93,-14.38,;6.58,-15.17,;5.24,-14.4,;5.23,-12.84,;3.91,-15.17,;9.26,-15.15,;10.58,-14.38,;6.56,-7.47,;5.22,-6.7,;7.32,-6.13,;5.79,-8.81,)|
Structure:
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