Ligand |
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| Ligand Name: methyl (2E)-4-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]but-2-enoate | ||
| Canonical SMILES: COC(=O)/C=C/CNC(=O)c(c(=O)[nH]1)cc(c12)CCCC2 | ||
| Standard InChI: InChI=1S/C15H18N2O4/c1-21-13(18)7-4-8-16-14(19)11-9-10-5-2-3-6-12(10)17-15(11)20/h4,7,9H,2-3,5-6,8H2,1H3,(H,16,19)(H,17,20)/b7-4+ | ||
| HET Code: L6B | PubChem: 129179200 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H18N2O4 | Mol. Weight: 290.12665 | logP: 0.7127 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 88.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 885 | A | 90.86 | 10.51 | Vinyl Carbonyl |  |
Binding Affinity |
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