Ligand |
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| Ligand Name: Ac-LAV-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)C)C(=O)[C@@]1(C)OC1 | ||
| Standard InChI: InChI=1S/C19H33N3O5/c1-10(2)8-14(21-13(6)23)18(26)20-12(5)17(25)22-15(11(3)4)16(24)19(7)9-27-19/h10-12,14-15H,8-9H2,1-7H3,(H,20,26)(H,21,23)(H,22,25)/t12-,14-,15-,19-/m0/s1 | ||
| HET Code: VOL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H33N3O5 | Mol. Weight: 383.24203 | logP: 0.5407 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 116.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | THR 1 | A | 67.66 | - | Epoxide |  |
Binding Affinity |
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