Reaction Details Report a problem with these data
Target
Liver carboxylesterase 1
Ligand
BDBM50412686
Substrate
n/a
Meas. Tech.
ChEMBL_560263 (CHEMBL1019602)
Ki
0.398±n/a nM
Citation
 Harada, T; Nakagawa, Y; Wadkins, RM; Potter, PM; Wheelock, CE Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis. Bioorg Med Chem 17:149-64 (2008) [PubMed]  Article 
Target
Name:
Liver carboxylesterase 1
Synonyms:
Acyl coenzyme A:cholesterol acyltransferase | Acyl-CoA: cholesterol acyltransferase (ACAT) | CES1 | CES2 | EST1_HUMAN | SES1 | Serine hydrolase (CES1)
Type:
Protein
Mol. Mass.:
62520.83
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
567
Sequence:
MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL
  
Inhibitor
Name:
BDBM50412686
Synonyms:
CHEMBL467450
Type:
Small organic molecule
Emp. Form.:
C15H29F3O4S
Mol. Mass.:
362.449
SMILES:
CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: