Ligand |
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| Ligand Name: 5'-OH-ethyl-5-OP-RU | ||
| Canonical SMILES: CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NCCO | ||
| Standard InChI: InChI=1S/C9H12N4O4/c1-5(15)4-11-6-7(10-2-3-14)12-9(17)13-8(6)16/h4,14H,2-3H2,1H3,(H3,10,12,13,16,17)/b11-4+ | ||
| HET Code: OZD | PubChem: 145946113 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H12N4O4 | Mol. Weight: 240.08586 | logP: -1.2413 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 127.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 14.48 | - | Ketone |  |
Binding Affinity |
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