Ligand |
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| Ligand Name: 4-nitrophenyl tetradecyl (3-azidopropyl)phosphonate | ||
| Canonical SMILES: CCCCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C23H39N4O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-33(30,21-14-19-25-26-24)32-23-17-15-22(16-18-23)27(28)29/h15-18H,2-14,19-21H2,1H3/t33-/m0/s1 | ||
| HET Code: 1QY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H39N4O5P | Mol. Weight: 482.2658 | logP: 8.5848 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 21 | TPSA: 127.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 97 | A | 14.57 | - | Phosphonate |  |
Binding Affinity |
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