Ligand |
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| Ligand Name: Ratjadone A | ||
| Canonical SMILES: C/C=C/[C@H]1[C@@H](C)[C@@H](O)C[C@H](O1)[C@@H](O)/C=C/C=C(\C)C[C@H](C)/C=C(\C)/C=C/[C@H]2CC=CC(=O)O2 | ||
| Standard InChI: InChI=1S/C28H40O5/c1-6-9-26-22(5)25(30)18-27(33-26)24(29)12-7-10-19(2)16-21(4)17-20(3)14-15-23-11-8-13-28(31)32-23/h6-10,12-15,17,21-27,29-30H,11,16,18H2,1-5H3/b9-6+,12-7+,15-14+,19-10+,20-17+/t21-,22-,23+,24-,25-,26-,27-/m0/s1 | ||
| HET Code: RJA | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H40O5 | Mol. Weight: 456.28757 | logP: 4.9808 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 75.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 539 | C | 36.81 | 11.83 | Vinyl Carbonyl |  |
Binding Affinity |
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