Ligand |
||
 | ||
| Ligand Name: TB562 | ||
| Canonical SMILES: OC[C@@H]([C@H]([C@H]12)N2)[C@H](O)[C@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3+,4+,5-,6-,7-/m0/s1 | ||
| HET Code: UUU | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H13NO4 | Mol. Weight: 175.08446 | logP: -2.9684 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 102.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | GLU 349 | F | 26.17 | - | Aziridine |  |
Binding Affinity |
||
- |