Ligand |
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| Ligand Name: (2R)-2,3-bis(hexyloxy)propyl 4-nitrophenyl pentylphosphonate | ||
| Canonical SMILES: CCCCCCOC[C@@H](OCCCCCC)CO[P@@](=O)(CCCCC)Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C26H46NO7P/c1-4-7-10-12-19-31-22-26(32-20-13-11-8-5-2)23-33-35(30,21-14-9-6-3)34-25-17-15-24(16-18-25)27(28)29/h15-18,26H,4-14,19-23H2,1-3H3/t26-,35+/m1/s1 | ||
| HET Code: C63 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H46NO7P | Mol. Weight: 515.3012 | logP: 7.9359 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 23 | TPSA: 97.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 146 | X | 14.29 | - | Phosphonate |  |
Binding Affinity |
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