Ligand |
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| Ligand Name: (-)-Hexahydro-zampanolide | ||
| Canonical SMILES: C/C=C/C=C\C(=O)N[C@@H](O)[C@@H](C/C(C)=C/[C@H]12)OC(=O)/C=C/C=C(/C)CC(=O)/C=C/C[C@@H](O1)CC(C2)=C | ||
| Standard InChI: InChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29+/m1/s1 | ||
| HET Code: 8WE | PubChem: 11431912 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C29H37NO6 | Mol. Weight: 495.2621 | logP: 4.3269 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 101.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 229 | B | 124.48 | 3.89 | Vinyl Carbonyl |  |
Binding Affinity |
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