Reaction Details Report a problem with these data
Target
Liver carboxylesterase 1
Ligand
BDBM22743
Substrate
BDBM22723
Meas. Tech.
Enzyme Inhibition Assay
pH
7.4±n/a
Temperature
298.15±n/a K
Ki
3410±550 nM
Citation
 Hyatt, JL; Wadkins, RM; Tsurkan, L; Hicks, LD; Hatfield, MJ; Edwards, CC; Ross, CR; Cantalupo, SA; Crundwell, G; Danks, MK; Guy, RK; Potter, PM Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem 50:5727-34 (2007) [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:
BDBM22743
Synonyms:
1,2-bis(4-methoxyphenyl)ethane-1,2-dione | Benzil-based compound, 21 | JMC505727 Compound 2
Type:
Small organic molecule
Emp. Form.:
C16H14O4
Mol. Mass.:
270.28
SMILES:
COc1ccc(cc1)C(=O)C(=O)c1ccc(OC)cc1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM22723
Synonyms:
2-nitrophenyl acetate | Nitrophenyl Acetate | o-NPA | o-nitrophenyl acetate
Type:
Small organic molecule
Emp. Form.:
C8H7NO4
Mol. Mass.:
181.1455
SMILES:
CC(=O)Oc1ccccc1[N+]([O-])=O
Structure:
Search PDB for entries with ligand similarity: