Reaction Details Report a problem with these data
Target
Cocaine esterase
Ligand
BDBM50171922
Substrate
n/a
Meas. Tech.
ChEMBL_303811 (CHEMBL827070)
Ki
1040±n/a nM
Citation
 Hyatt, JL; Stacy, V; Wadkins, RM; Yoon, KJ; Wierdl, M; Edwards, CC; Zeller, M; Hunter, AD; Danks, MK; Crundwell, G; Potter, PM Inhibition of carboxylesterases by benzil (diphenylethane-1,2-dione) and heterocyclic analogues is dependent upon the aromaticity of the ring and the flexibility of the dione moiety. J Med Chem 48:5543-50 (2005) [PubMed]  Article 
Target
Name:
Cocaine esterase
Synonyms:
CES2 | Carboxylesterase 2 | EST2_HUMAN | ICE
Type:
PROTEIN
Mol. Mass.:
61801.08
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1494240
Residue:
559
Sequence:
MRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLGIPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMSEDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLGVLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVSPISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEILAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQKEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPALQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHGDELPFVFRSFFGGNYIKFTEEEEQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKKALPQKIQELEEPEERHTEL
  
Inhibitor
Name:
BDBM50171922
Synonyms:
1,2-Di-thiophen-2-yl-ethane-1,2-dione | 1,2-di(thiophen-2-yl)ethane-1,2-dione | CHEMBL365445
Type:
Small organic molecule
Emp. Form.:
C10H6O2S2
Mol. Mass.:
222.283
SMILES:
O=C(C(=O)c1cccs1)c1cccs1
Structure:
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