Ligand |
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| Ligand Name: hexadecyl 4-nitrophenyl (3-azidopropyl)phosphonate | ||
| Canonical SMILES: CCCCCCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C25H43N4O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-33-35(32,23-16-21-27-28-26)34-25-19-17-24(18-20-25)29(30)31/h17-20H,2-16,21-23H2,1H3/t35-/m0/s1 | ||
| HET Code: 1R1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H43N4O5P | Mol. Weight: 510.29712 | logP: 9.365 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 23 | TPSA: 127.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 97 | A | 14.15 | - | Phosphonate |  |
Binding Affinity |
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