Reaction Details Report a problem with these data
Target
Cocaine esterase
Ligand
BDBM50130922
Substrate
n/a
Meas. Tech.
ChEMBL_1525590 (CHEMBL3637216)
IC50
10140±n/a nM
Citation
 Mai, ZP; Zhou, K; Ge, GB; Wang, C; Huo, XK; Dong, PP; Deng, S; Zhang, BJ; Zhang, HL; Huang, SS; Ma, XC Protostane Triterpenoids from the Rhizome of Alisma orientale Exhibit Inhibitory Effects on Human Carboxylesterase 2. J Nat Prod 78:2372-80 (2015) [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:
BDBM50130922
Synonyms:
CHEMBL3632941
Type:
Small organic molecule
Emp. Form.:
C30H44O5
Mol. Mass.:
484.6674
SMILES:
[H][C@@]12CC[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)CC(=O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:8,10|
Structure:
Search PDB for entries with ligand similarity: