Ligand |
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| Ligand Name: tert-butyl 4-(prop-2-enoyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate | ||
| Canonical SMILES: c1cccc(c12)N(C(=O)C=C)CCN2C(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C16H20N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h5-9H,1,10-11H2,2-4H3 | ||
| HET Code: AAK | PubChem: 139520242 | |
| DrugBank: - | ChEMBL: CHEMBL4544461 | |
| Molecular Formula: C16H20N2O3 | Mol. Weight: 288.1474 | logP: 2.9607 |
| 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 | 30.6 | 10.09 | Vinyl Carbonyl |  |
Binding Affinity |
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