Ligand |
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| Ligand Name: 3'OH-Propyl-5-OP-U | ||
| Canonical SMILES: CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NCCCO | ||
| Standard InChI: InChI=1S/C10H14N4O4/c1-6(16)5-12-7-8(11-3-2-4-15)13-10(18)14-9(7)17/h5,15H,2-4H2,1H3,(H3,11,13,14,17,18)/b12-5+ | ||
| HET Code: Q7S | PubChem: 145946121 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H14N4O4 | Mol. Weight: 254.1015 | logP: -0.8512 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 127.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | C | 16.16 | - | Ketone |  |
Binding Affinity |
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