Ligand |
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| Ligand Name: Ac-APLL-ep | ||
| Canonical SMILES: O=C(C)N[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@]2(C)CO2 | ||
| Standard InChI: InChI=1S/C25H42N4O6/c1-14(2)11-18(21(31)25(7)13-35-25)27-22(32)19(12-15(3)4)28-23(33)20-9-8-10-29(20)24(34)16(5)26-17(6)30/h14-16,18-20H,8-13H2,1-7H3,(H,26,30)(H,27,32)(H,28,33)/t16-,18-,19-,20-,25-/m0/s1 | ||
| HET Code: 05W | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H42N4O6 | Mol. Weight: 494.31042 | logP: 0.9218 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 137.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | A | 72.11 | - | Epoxide |  |
Binding Affinity |
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