Reaction Details Report a problem with these data
Target
Liver carboxylesterase 1
Ligand
BDBM22857
Substrate
BDBM22723
Meas. Tech.
Enzyme Inhibition Assay
Ki
2.5±n/a 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:
BDBM22857
Synonyms:
1,2-Dione-Based Compound, 14 | 9,10-dihydrophenanthrene-9,10-dione | CHEMBL51931 | Phenanthrene-9,10 dione | cid_6763
Type:
Small organic molecule
Emp. Form.:
C14H8O2
Mol. Mass.:
208.2121
SMILES:
O=C1C(=O)c2ccccc2-c2ccccc12
Structure:
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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: