Reaction Details Report a problem with these data
Target
Catechol O-methyltransferase
Ligand
BDBM50019330
Substrate
n/a
Meas. Tech.
ChEMBL_1362902 (CHEMBL3291944)
Ki
251000±n/a nM
Citation
 Lanier, M; Ambrus, G; Cole, DC; Davenport, R; Ellery, J; Fosbeary, R; Jennings, AJ; Kadotani, A; Kamada, Y; Kamran, R; Matsumoto, S; Mizukami, A; Okubo, S; Okada, K; Saikatendu, K; Walsh, L; Wu, H; Hixon, MS A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT). J Med Chem 57:5459-63 (2014) [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:
BDBM50019330
Synonyms:
CHEMBL3289429
Type:
Small organic molecule
Emp. Form.:
C7H5F3N4S
Mol. Mass.:
234.202
SMILES:
Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F
Structure:
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