Ligand |
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| Ligand Name: Leptomycin B | ||
| Canonical SMILES: CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O | ||
| Standard InChI: InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | ||
| HET Code: LMB | PubChem: 6917907 | |
| DrugBank: - | ChEMBL: CHEMBL486133 | |
| Molecular Formula: C33H48O6 | Mol. Weight: 540.3451 | logP: 6.7847 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 15 | TPSA: 100.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 539 | C | 28.21 | 12.15 | Vinyl Carbonyl |  |
Binding Affinity |
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