Ligand |
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| Ligand Name: (2R)-2,3-dibutoxypropyl 4-nitrophenyl octylphosphonate | ||
| Canonical SMILES: CCCCCCCC[P@](=O)(Oc1ccc([N+]([O-])=O)cc1)OC[C@H](OCCCC)COCCCC | ||
| Standard InChI: InChI=1S/C25H44NO7P/c1-4-7-10-11-12-13-20-34(29,33-24-16-14-23(15-17-24)26(27)28)32-22-25(31-19-9-6-3)21-30-18-8-5-2/h14-17,25H,4-13,18-22H2,1-3H3/t25-,34-/m1/s1 | ||
| HET Code: 2HD | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H44NO7P | Mol. Weight: 501.28555 | logP: 7.5458 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 22 | TPSA: 97.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 146 | X | 24.05 | - | Phosphonate |  |
Binding Affinity |
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