Ligand |
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| Ligand Name: 1-(4-ethyl-1,2,3,4-tetrahydroquinoxalin-1-yl)prop-2-en-1-one | ||
| Canonical SMILES: c1cccc(c12)N(C(=O)C=C)CCN2CC | ||
| Standard InChI: InChI=1S/C13H16N2O/c1-3-13(16)15-10-9-14(4-2)11-7-5-6-8-12(11)15/h3,5-8H,1,4,9-10H2,2H3 | ||
| HET Code: 9ZB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H16N2O | Mol. Weight: 216.12627 | logP: 2.0455 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 23.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 80 | A | 24.61 | 13.16 | Vinyl Carbonyl |  |
Binding Affinity |
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