BDBM50108879 (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
SMILES: CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
InChI Key: InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Catechol-O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 12.8 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Research & Development Curated by ChEMBL | Assay Description Inhibition of Catechol O-methyltransferase activity in rat brain | J Med Chem 45: 685-95 (2002) BindingDB Entry DOI: 10.7270/Q2TT4Q84 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Catechol-O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 2.32E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Research & Development Curated by ChEMBL | Assay Description Inhibition of Catechol O-methyltransferase activity in rat liver | J Med Chem 45: 685-95 (2002) BindingDB Entry DOI: 10.7270/Q2TT4Q84 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Catechol-O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 2.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Research & Development Curated by ChEMBL | Assay Description Inhibitory activity against COMT in rat liver | J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Catechol-O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.28E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Research & Development Curated by ChEMBL | Assay Description Inhibitory activity against COMT in rat brain | J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Lanosterol synthase (Rattus norvegicus) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 386 | n/a | n/a | n/a | n/a | n/a | n/a |
Caprotec Bioanalytics GmbH Curated by ChEMBL | Assay Description Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate ... | J Med Chem 59: 4664-75 (2016) BindingDB Entry DOI: 10.7270/Q2WD42HW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Catechol O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
North-West University Curated by ChEMBL | Assay Description Inhibition of rat liver COMT using esculetin as substrate by fluorescence based spectrophotometry | Bioorg Med Chem Lett 30: (2020) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Multidrug resistance-associated protein 4 (Homo sapiens (Human)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 6.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (Homo sapiens (Human)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 5.56E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Catechol O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Porto Curated by ChEMBL | Assay Description Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate... | J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Catechol O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Porto Curated by ChEMBL | Assay Description Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate... | J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Catechol O-methyltransferase (Rattus norvegicus (Rat)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Porto Curated by ChEMBL | Assay Description Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ... | J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human)) | BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 3.51E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair |