Ligand |
||
 | ||
| Ligand Name: 5-OP-RU | ||
| Canonical SMILES: CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NC[C@H](O)[C@H](O)[C@H](O)CO | ||
| Standard InChI: InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1 | ||
| HET Code: 2LJ | PubChem: 86289574 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H18N4O7 | Mol. Weight: 330.11755 | logP: -3.1586 |
| HBD: 7 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 188.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 15.13 | 4.88 | Ketone |  |
Binding Affinity |
||
- |