Ligand |
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| Ligand Name: N-[2-(1-maleimidyl)ethyl]-7-(diethylamino)coumarin-3-carboxamide | ||
| Canonical SMILES: CCN(CC)c(c1)ccc(c12)cc(c(o2)=O)C(=O)N/C=C/N3C(=O)C=CC3=O | ||
| Standard InChI: InChI=1S/C20H19N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-12H,3-4H2,1-2H3,(H,21,26)/b10-9+ | ||
| HET Code: MDC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H19N3O5 | Mol. Weight: 381.13248 | logP: 1.7652 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 99.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 197 | A | 18.46 | 17.18 | Vinyl Carbonyl |  |
Binding Affinity |
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