Ligand |
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| Ligand Name: Ac-LAL-ep | ||
| Canonical SMILES: O=C(C)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)OC1 | ||
| Standard InChI: InChI=1S/C20H35N3O5/c1-11(2)8-15(17(25)20(7)10-28-20)23-18(26)13(5)21-19(27)16(9-12(3)4)22-14(6)24/h11-13,15-16H,8-10H2,1-7H3,(H,21,27)(H,22,24)(H,23,26)/t13-,15-,16-,20-/m0/s1 | ||
| HET Code: GAU | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H35N3O5 | Mol. Weight: 397.25766 | logP: 0.9308 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 116.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | A | 67.58 | - | Epoxide |  |
Binding Affinity |
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