Ligand |
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| Ligand Name: methyl 1-(prop-2-enoyl)-1,2,3,4-tetrahydroquinoline-6-carboxylate | ||
| Canonical SMILES: COC(=O)c(c1)ccc(c12)N(CCC2)C(=O)C=C | ||
| Standard InChI: InChI=1S/C14H15NO3/c1-3-13(16)15-8-4-5-10-9-11(14(17)18-2)6-7-12(10)15/h3,6-7,9H,1,4-5,8H2,2H3 | ||
| HET Code: AEQ | PubChem: 51346078 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H15NO3 | Mol. Weight: 245.1052 | logP: 1.9384 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 46.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 80 | A | 26.06 | 13.38 | Vinyl Carbonyl |  |
Binding Affinity |
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