Ligand |
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| Ligand Name: N3-APAL-ep | ||
| Canonical SMILES: [N-]=[N+]=NCC(=O)N[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@]2(C)CO2 | ||
| Standard InChI: InChI=1S/C22H35N7O6/c1-12(2)9-15(18(31)22(5)11-35-22)27-19(32)13(3)26-20(33)16-7-6-8-29(16)21(34)14(4)25-17(30)10-24-28-23/h12-16H,6-11H2,1-5H3,(H,25,30)(H,26,33)(H,27,32)/t13-,14-,15-,16-,22-/m0/s1 | ||
| HET Code: 05W | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H35N7O6 | Mol. Weight: 493.2649 | logP: 0.186 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 185.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | A | 79.66 | - | Epoxide |  |
Binding Affinity |
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