Reaction Details Report a problem with these data
Target
Catechol O-methyltransferase
Ligand
BDBM50086209
Substrate
n/a
Meas. Tech.
ChEMBL_1477936 (CHEMBL3429503)
IC50
860±n/a nM
Citation
 Harrison, ST; Poslusney, MS; Mulhearn, JJ; Zhao, Z; Kett, NR; Schubert, JW; Melamed, JY; Allison, TJ; Patel, SB; Sanders, JM; Sharma, S; Smith, RF; Hall, DL; Robinson, RG; Sachs, NA; Hutson, PH; Wolkenberg, SE; Barrow, JC Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT). ACS Med Chem Lett 6:318-23 (2015) [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:
BDBM50086209
Synonyms:
CHEMBL3425722
Type:
Small organic molecule
Emp. Form.:
C8H6N2O2S
Mol. Mass.:
194.21
SMILES:
Oc1cnc([nH]c1=O)-c1cccs1
Structure:
Search PDB for entries with ligand similarity: