Reaction Details Report a problem with these data
Target
Catechol O-methyltransferase
Ligand
BDBM50315220
Substrate
n/a
Meas. Tech.
ChEMBL_625415 (CHEMBL1116964)
Ki
1.6±n/a nM
Citation
 Rautio, J; Leppänen, J; Lehtonen, M; Laine, K; Koskinen, M; Pystynen, J; Savolainen, J; Sairanen, M Design, synthesis and in vitro/in vivo evaluation of orally bioavailable prodrugs of a catechol-O-methyltransferase inhibitor. Bioorg Med Chem Lett 20:2614-6 (2010) [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:
BDBM50315220
Synonyms:
(2-oxo-1,3-dioxol-4-yl)methyl 3-chloro-5,6-dihydroxy-7-nitrobenzo[b]thiophene-2-carboxylate | CHEMBL1091983
Type:
Small organic molecule
Emp. Form.:
C13H6ClNO9S
Mol. Mass.:
387.706
SMILES:
Oc1cc2c(Cl)c(sc2c(c1O)[N+]([O-])=O)C(=O)OCc1coc(=O)o1
Structure:
Search PDB for entries with ligand similarity: