Found 14 hits of 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
(Rattus norvegicus (Rat)) | BDBM50178792
(1-(3,4-dihydroxy-2-nitrophenyl)-5-phenylpentan-1-o...)Show SMILES Oc1ccc(C(=O)CCCCc2ccccc2)c(c1O)[N+]([O-])=O Show InChI InChI=1S/C17H17NO5/c19-14(9-5-4-8-12-6-2-1-3-7-12)13-10-11-15(20)17(21)16(13)18(22)23/h1-3,6-7,10-11,20-21H,4-5,8-9H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 110 | 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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50178793
(1-(3,4-dihydroxy-2-nitrophenyl)-2-phenylethanone |...)Show InChI InChI=1S/C14H11NO5/c16-11-7-6-10(13(14(11)18)15(19)20)12(17)8-9-4-2-1-3-5-9/h1-7,16,18H,8H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 130 | 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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50178790
(1-(3,4-dihydroxy-2-nitrophenyl)-4-phenylbutan-1-on...)Show InChI InChI=1S/C16H15NO5/c18-13(8-4-7-11-5-2-1-3-6-11)12-9-10-14(19)16(20)15(12)17(21)22/h1-3,5-6,9-10,19-20H,4,7-8H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 130 | 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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50108878
(1-(3,4-Dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone...)Show InChI InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 690 | 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 (docked) |
Catechol O-methyltransferase
(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
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE 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
(Rattus norvegicus (Rat)) | BDBM50178791
(1-(3,4-dihydroxy-2-nitrophenyl)-3-phenylpropan-1-o...)Show InChI InChI=1S/C15H13NO5/c17-12(8-6-10-4-2-1-3-5-10)11-7-9-13(18)15(19)14(11)16(20)21/h1-5,7,9,18-19H,6,8H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.00E+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 | 3D Structure (docked) |
Catechol O-methyltransferase
(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
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE 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
(Rattus norvegicus (Rat)) | BDBM50108879
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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)) | BDBM50178793
(1-(3,4-dihydroxy-2-nitrophenyl)-2-phenylethanone |...)Show InChI InChI=1S/C14H11NO5/c16-11-7-6-10(13(14(11)18)15(19)20)12(17)8-9-4-2-1-3-5-9/h1-7,16,18H,8H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.00E+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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50108878
(1-(3,4-Dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone...)Show InChI InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3.70E+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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50178792
(1-(3,4-dihydroxy-2-nitrophenyl)-5-phenylpentan-1-o...)Show SMILES Oc1ccc(C(=O)CCCCc2ccccc2)c(c1O)[N+]([O-])=O Show InChI InChI=1S/C17H17NO5/c19-14(9-5-4-8-12-6-2-1-3-7-12)13-10-11-15(20)17(21)16(13)18(22)23/h1-3,6-7,10-11,20-21H,4-5,8-9H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.00E+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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50178790
(1-(3,4-dihydroxy-2-nitrophenyl)-4-phenylbutan-1-on...)Show InChI InChI=1S/C16H15NO5/c18-13(8-4-7-11-5-2-1-3-6-11)12-9-10-14(19)16(20)15(12)17(21)22/h1-3,5-6,9-10,19-20H,4,7-8H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.00E+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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50178791
(1-(3,4-dihydroxy-2-nitrophenyl)-3-phenylpropan-1-o...)Show InChI InChI=1S/C15H13NO5/c17-12(8-6-10-4-2-1-3-5-10)11-7-9-13(18)15(19)14(11)16(20)21/h1-5,7,9,18-19H,6,8H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.00E+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 (docked) |
Catechol O-methyltransferase
(Rattus norvegicus (Rat)) | BDBM50108879
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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 | |