Reaction Details Report a problem with these data
Target
Catechol O-methyltransferase
Ligand
BDBM50534436
Substrate
n/a
Meas. Tech.
ChEMBL_1929005 (CHEMBL4432181)
IC50
5.6±n/a nM
Citation
 Silva, T; Mohamed, T; Shakeri, A; Rao, PP; Martínez-González, L; Pérez, DI; Martínez, A; Valente, MJ; Garrido, J; Uriarte, E; Serrão, P; Soares-da-Silva, P; Remião, F; Borges, F Development of Blood-Brain Barrier Permeable Nitrocatechol-Based Catechol O-Methyltransferase Inhibitors with Reduced Potential for Hepatotoxicity. J Med Chem 59:7584-97 (2016) [PubMed]  Article 
Target
Name:
Catechol O-methyltransferase
Synonyms:
COMT_RAT | Catechol O-methyltransferase | Catechol-O-methyltransferase | Comt
Type:
Enzyme
Mol. Mass.:
29594.09
Organism:
Rattus norvegicus (Rat)
Description:
n/a
Residue:
264
Sequence:
MPLAAVSLGLLLLALLLLLRHLGWGLVTIFWFEYVLQPVHNLIMGDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSSPDKS
  
Inhibitor
Name:
BDBM50534436
Synonyms:
CHEMBL4437795
Type:
Small organic molecule
Emp. Form.:
C18H15N3O5
Mol. Mass.:
353.3288
SMILES:
Oc1cc(\C=C(/C#N)C(=O)NCCc2ccccc2)cc(c1O)[N+]([O-])=O
Structure:
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