Ligand |
||
 | ||
| Ligand Name: Ac-LAA-ep | ||
| Canonical SMILES: O=C(C)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[C@@]1(C)OC1 | ||
| Standard InChI: InChI=1S/C17H29N3O5/c1-9(2)7-13(20-12(5)21)16(24)19-11(4)15(23)18-10(3)14(22)17(6)8-25-17/h9-11,13H,7-8H2,1-6H3,(H,18,23)(H,19,24)(H,20,21)/t10-,11-,13-,17-/m0/s1 | ||
| HET Code: 2A1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H29N3O5 | Mol. Weight: 355.21072 | logP: -0.0954 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 116.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | A | 68.32 | - | Epoxide |  |
Binding Affinity |
||
- |