Ligand |
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| Ligand Name: methyl 4-(prop-2-enoyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate | ||
| Canonical SMILES: c1cccc(c12)N(C(=O)C=C)CCN2C(=O)OC | ||
| Standard InChI: InChI=1S/C13H14N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h3-7H,1,8-9H2,2H3 | ||
| HET Code: 9YZ | PubChem: 155564804 | |
| DrugBank: - | ChEMBL: CHEMBL4578788 | |
| Molecular Formula: C13H14N2O3 | Mol. Weight: 246.10045 | logP: 1.792 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 49.85 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 177 | A | 30.74 | 9.97 | Vinyl Carbonyl |  |
Binding Affinity |
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