Ligand |
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| Ligand Name: Omuralide | ||
| Canonical SMILES: O=C1O[C@@H]([C@@H](C)C(=O)N2)[C@]12[C@@H](O)C(C)C | ||
| Standard InChI: InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6+,7+,10-/m1/s1 | ||
| HET Code: SLA | PubChem: 9794358 | |
| DrugBank: - | ChEMBL: CHEMBL381627 | |
| Molecular Formula: C10H15NO4 | Mol. Weight: 213.10011 | logP: -0.5666 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 75.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 582 | A | 30.05 | - | Beta-Lactone |  |
Binding Affinity |
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- |