Ligand |
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| Ligand Name: Ac-PAE-ep | ||
| Canonical SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)[C@]1(C)CO1 | ||
| Standard InChI: InChI=1S/C18H27N3O7/c1-10(19-17(27)13-5-4-8-21(13)11(2)22)16(26)20-12(6-7-14(23)24)15(25)18(3)9-28-18/h10,12-13H,4-9H2,1-3H3,(H,19,27)(H,20,26)(H,23,24)/t10-,12-,13-,18-/m0/s1 | ||
| HET Code: GAU | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H27N3O7 | Mol. Weight: 397.1849 | logP: -0.7904 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 145.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | A | 56.05 | - | Epoxide |  |
Binding Affinity |
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