Found 5 hits Enzyme Inhibition Constant Data Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Catechol-O-methyltransferase
(221/221 = 100%)† (Rattus norvegicus (Rat)) | BDBM50108877
 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD GoogleScholar
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CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 2.20 | 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)
Article DOI: 10.1021/jm0109964 BindingDB Entry DOI: 10.7270/Q2TT4Q84 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Catechol-O-methyltransferase
(221/221 = 100%)† (Rattus norvegicus (Rat)) | BDBM50108877
 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD GoogleScholar
| Purchase
CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
School of Medicine of University of Electronic Science and Technology of China
Curated by ChEMBL
| Assay Description Inhibition of rat COMT |
Bioorg Med Chem 24: 1419-30 (2016)
Article DOI: 10.1016/j.bmc.2016.02.030 BindingDB Entry DOI: 10.7270/Q22N5444 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Catechol-O-methyltransferase
(221/221 = 100%)† (Rattus norvegicus (Rat)) | BDBM50108877
 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD GoogleScholar
| Purchase
CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 930 | 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 |  3D Structure (crystal) |
Catechol-O-methyltransferase
(221/221 = 100%)† (Rattus norvegicus (Rat)) | BDBM50108877
 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD GoogleScholar
| Purchase
CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 2.20E+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 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 |  3D Structure (crystal) |
Catechol-O-methyltransferase
(221/221 = 100%)† (Rattus norvegicus (Rat)) | BDBM50108877
 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD GoogleScholar
| Purchase
CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 9.27E+5 | 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)
Article DOI: 10.1021/jm0109964 BindingDB Entry DOI: 10.7270/Q2TT4Q84 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |