Ligand |
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| Ligand Name: dodecyl 4-nitrophenyl (3-azidopropyl)phosphonate | ||
| Canonical SMILES: CCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C21H35N4O5P/c1-2-3-4-5-6-7-8-9-10-11-18-29-31(28,19-12-17-23-24-22)30-21-15-13-20(14-16-21)25(26)27/h13-16H,2-12,17-19H2,1H3/t31-/m0/s1 | ||
| HET Code: 1QX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H35N4O5P | Mol. Weight: 454.2345 | logP: 7.8046 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 19 | TPSA: 127.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 97 | A | 16.1 | - | Phosphonate |  |
Binding Affinity |
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