Reaction Details Report a problem with these data
Target
Cocaine esterase
Ligand
BDBM50571079
Substrate
n/a
Meas. Tech.
ChEMBL_2113940 (CHEMBL4822790)
IC50
12190±n/a nM
Citation
 Qian, XK; Zhang, J; Song, PF; Zhao, YS; Ma, HY; Jin, Q; Wang, DD; Guan, XQ; Li, SY; Bao, X; Zou, LW Discovery of pyrazolones as novel carboxylesterase 2 inhibitors that potently inhibit the adipogenesis in cells. Bioorg Med Chem 40:0 (2021) [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:
BDBM50571079
Synonyms:
CHEMBL4848916
Type:
Small organic molecule
Emp. Form.:
C22H18N2O
Mol. Mass.:
326.3911
SMILES:
O=C1C(Cc2ccccc2)C(=NN1c1ccccc1)c1ccccc1 |c:11|
Structure:
Search PDB for entries with ligand similarity: