Ligand |
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| Ligand Name: (2R)-2,3-dibutoxypropyl 4-nitrophenyl propylphosphonate | ||
| Canonical SMILES: CCCCOC[C@@H](OCCCC)CO[P@@](=O)(CCC)Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C20H34NO7P/c1-4-7-13-25-16-20(26-14-8-5-2)17-27-29(24,15-6-3)28-19-11-9-18(10-12-19)21(22)23/h9-12,20H,4-8,13-17H2,1-3H3/t20-,29+/m1/s1 | ||
| HET Code: HY4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H34NO7P | Mol. Weight: 431.20728 | logP: 5.5953 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 17 | TPSA: 97.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 146 | X | 14.83 | - | Phosphonate |  |
Binding Affinity |
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