Ligand |
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| Ligand Name: ME656 | ||
| Canonical SMILES: [C@H]12[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1Cn3cc(nn3)CCCOCC45C[C@H]6C[C@@H](C4)C[C@H](C6)C5 | ||
| Standard InChI: InChI=1S/C23H35N3O5/c27-18-17(21-22(31-21)20(29)19(18)28)11-26-10-16(24-25-26)2-1-3-30-12-23-7-13-4-14(8-23)6-15(5-13)9-23/h10,13-15,17-22,27-29H,1-9,11-12H2/t13-,14+,15-,17-,18-,19+,20-,21-,22+,23?/m1/s1 | ||
| HET Code: RJR | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H35N3O5 | Mol. Weight: 433.25766 | logP: 0.9236 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 113.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 340 | A | 19.98 | - | Epoxide |  |
Binding Affinity |
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