Ligand |
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| Ligand Name: OVALICIN | ||
| Canonical SMILES: C[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C | ||
| Standard InChI: InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1 | ||
| HET Code: OVA | PubChem: 5289086 | |
| DrugBank: DB04324 | ChEMBL: CHEMBL1235035 | |
| Molecular Formula: C16H26O5 | Mol. Weight: 298.178 | logP: 1.3602 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 79.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | HIS 212 | A | 57.71 | 1.52 | Ketone |  |
Binding Affinity |
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