Ligand |
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| Ligand Name: EPOXOMICIN | ||
| Canonical SMILES: CC[C@H](C)[C@H](N(C)C(=O)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | ||
| Standard InChI: InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1 | ||
| HET Code: 6VO | PubChem: 11226684 | |
| DrugBank: - | ChEMBL: CHEMBL207990 | |
| Molecular Formula: C28H50N4O7 | Mol. Weight: 554.3679 | logP: 1.1648 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 16 | TPSA: 157.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | A | 3.31 | - | Epoxide |  |
Binding Affinity |
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