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Target
Catechol O-methyltransferase
Ligand
BDBM50108879
Substrate
n/a
Meas. Tech.
ChEMBL_1929005 (CHEMBL4432181)
IC50
3.5±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:
BDBM50108879
Synonyms:
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide | (E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide | CHEMBL953 | Comtess | ENTACAPONE | N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide
Type:
Small organic molecule
Emp. Form.:
C14H15N3O5
Mol. Mass.:
305.286
SMILES:
CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Structure:
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