Ligand |
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| Ligand Name: Britannin | ||
| Canonical SMILES: O[C@H]1C[C@H](OC(=O)C)[C@H]([C@@]12C)[C@H](C)C[C@H]3[C@@H](C(C(O3)=O)=C)[C@@H]2OC(=O)C | ||
| Standard InChI: InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1 | ||
| HET Code: XXT | PubChem: 14466541 | |
| DrugBank: - | ChEMBL: CHEMBL1165708 | |
| Molecular Formula: C19H26O7 | Mol. Weight: 366.16785 | logP: 1.3745 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 2 | TPSA: 99.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 151 | A | 44.48 | 9.66 | Vinyl Carbonyl |  |
Binding Affinity |
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