Reaction Details Report a problem with these data
Target
Cocaine esterase
Ligand
BDBM50505364
Substrate
n/a
Meas. Tech.
ChEMBL_1984624 (CHEMBL4618030)
IC50
260±n/a nM
Citation
 Shang, Y; Hao, Q; Jiang, K; He, M; Wang, J Discovery of heterocyclic carbohydrazide derivatives as novel selective fatty acid amide hydrolase inhibitors: design, synthesis and anti-neuroinflammatory evaluation. Bioorg Med Chem Lett 30:0 (2020) [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:
BDBM50505364
Synonyms:
CHEMBL4460898
Type:
Small organic molecule
Emp. Form.:
C16H20N4O2
Mol. Mass.:
300.3556
SMILES:
CN(C1CCCCC1)C(=O)n1cnc(c1)-c1ccc[n+]([O-])c1
Structure:
Search PDB for entries with ligand similarity: