Ligand |
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| Ligand Name: hypothemycin | ||
| Canonical SMILES: Oc1cc(OC)cc(c12)[C@@H]3[C@H](O3)C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O | ||
| Standard InChI: InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1 | ||
| HET Code: HMY | PubChem: 9929643 | |
| DrugBank: DB07905 | ChEMBL: CHEMBL471474 | |
| Molecular Formula: C19H22O8 | Mol. Weight: 378.13147 | logP: 1.0269 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 1 | TPSA: 125.82 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 164 | A | 17.15 | 14.47 | Vinyl Carbonyl |  |
Binding Affinity |
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