Reaction Details Report a problem with these data
Target
Liver carboxylesterase 1
Ligand
BDBM22738
Substrate
n/a
Meas. Tech.
ChEMBL_560257 (CHEMBL1019596)
Ki
158.49±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:
BDBM22738
Synonyms:
1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione | Benzil-based compound, 16
Type:
Small organic molecule
Emp. Form.:
C15H11ClO2
Mol. Mass.:
258.7
SMILES:
Cc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Structure:
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