Reaction Details |
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Target | Catechol O-methyltransferase |
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Ligand | BDBM50108879 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1929005 (CHEMBL4432181) |
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IC50 | 3.47±n/a nM |
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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 Chem59:7584-97 (2016) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Catechol O-methyltransferase |
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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: | MPLAAVSLGLLLLALLLLLRHLGWGLVTIFWFEYVLQPVHNLIMGDTKEQRILRYVQQNA
KPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMA
RLLQPGARLLTMEMNPDYAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDM
VFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSY
LEYMKVVDGLEKAIYQGPSSPDKS
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BDBM50108879 |
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n/a |
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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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