Ligand |
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| Ligand Name: 4'-D-5-OP-RU | ||
| Canonical SMILES: CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NC[C@H](O)[C@H](O)CCO | ||
| Standard InChI: InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1 | ||
| HET Code: Q7J | PubChem: 144935309 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H18N4O6 | Mol. Weight: 314.12262 | logP: -2.1294 |
| HBD: 6 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 167.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 16.2 | - | Ketone |  |
Binding Affinity |
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