Ligand |
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| Ligand Name: 5'-OH-pentyl-5-OP-RU | ||
| Canonical SMILES: CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NCCCCCO | ||
| Standard InChI: InChI=1S/C12H18N4O4/c1-8(18)7-14-9-10(13-5-3-2-4-6-17)15-12(20)16-11(9)19/h7,17H,2-6H2,1H3,(H3,13,15,16,19,20)/b14-7+ | ||
| HET Code: OYD | PubChem: 144935291 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H18N4O4 | Mol. Weight: 282.1328 | logP: -0.071 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 8 | TPSA: 127.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 18.0 | - | Ketone |  |
Binding Affinity |
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