Ligand |
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| Ligand Name: [2-(methylamino)-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate | ||
| Canonical SMILES: CNC(=O)COC(=O)/C=C/CNC(=O)c(c(=O)[nH]1)cc(c12)CCCC2 | ||
| Standard InChI: InChI=1S/C17H21N3O5/c1-18-14(21)10-25-15(22)7-4-8-19-16(23)12-9-11-5-2-3-6-13(11)20-17(12)24/h4,7,9H,2-3,5-6,8,10H2,1H3,(H,18,21)(H,19,23)(H,20,24)/b7-4+ | ||
| HET Code: L6E | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H21N3O5 | Mol. Weight: 347.14813 | logP: -0.1711 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 117.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 885 | A | 89.3 | - | Vinyl Carbonyl |  |
Binding Affinity |
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