Reaction Details Report a problem with these data
Target
Catechol O-methyltransferase
Ligand
BDBM50367029
Substrate
n/a
Meas. Tech.
ChEBML_47238
Ki
500000±n/a nM
Citation
 Anderson, GL; Bussolotti, DL; Coward, JK Synthesis and evaluation of some stable multisubstrate adducts as inhibitors of catechol O-methyltransferase. J Med Chem 24:1271-7 (1982) [PubMed]  Article 
Target
Name:
Catechol O-methyltransferase
Synonyms:
COMT | COMT_HUMAN | Catechol O-methyltransferase | Catechol O-methyltransferase (MB-COMT)
Type:
Enzyme
Mol. Mass.:
30030.67
Organism:
Homo sapiens (Human)
Description:
P21964
Residue:
271
Sequence:
MPEAPPLLLAAVLLGLVLLVVLLLLLRHWGWGLCLIGWNEFILQPIHNLLMGDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVDAVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQRMVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYREVVDGLEKAIYKGPGSEAGP
  
Inhibitor
Name:
BDBM50367029
Synonyms:
CHEMBL553016
Type:
Small organic molecule
Emp. Form.:
C30H39N6O6S
Mol. Mass.:
611.732
SMILES:
COc1ccc(cc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)CN(C)Cc1ccccc1 |r|
Structure:
Search PDB for entries with ligand similarity: