Ligand |
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| Ligand Name: 4'OH-Butyl-5-OP-U | ||
| Canonical SMILES: CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NCCCCO | ||
| Standard InChI: InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)/b13-6+ | ||
| HET Code: Q7P | PubChem: 145946120 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H16N4O4 | Mol. Weight: 268.11716 | logP: -0.4611 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 127.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 16.63 | 5.17 | Ketone |  |
Binding Affinity |
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