Reaction Details  Report a problem with these data
Target
Cocaine esterase
Ligand
BDBM50377927
Substrate
n/a
Meas. Tech.
ChEMBL_2047561 (CHEMBL4702260)
IC50
1900±n/a nM
Citation
 Zhang, JF; Zhong, WC; Li, YC; Song, YQ; Xia, GY; Tian, GH; Ge, GB; Lin, S Bioactivity-Guided Discovery of Human Carboxylesterase Inhibitors from the Roots of  J Nat Prod 83:2940-2949 (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:
BDBM50377927
Synonyms:
Clerodol | Fagarasterol | Farganasterol | LUPEOL | Monogynol B | US11660306, Example Lupeol
Type:
Small organic molecule
Emp. Form.:
C30H50O
Mol. Mass.:
426.7174
SMILES:
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 |r|
Structure:
Search PDB for entries with ligand similarity: