Ligand |
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| Ligand Name: C11Y4 | ||
| Canonical SMILES: CCCCCCCCCCC[P@@](=O)(OCCCC)Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C21H36NO5P/c1-3-5-7-8-9-10-11-12-13-19-28(25,26-18-6-4-2)27-21-16-14-20(15-17-21)22(23)24/h14-17H,3-13,18-19H2,1-2H3/t28-/m1/s1 | ||
| HET Code: C11 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H36NO5P | Mol. Weight: 413.23312 | logP: 7.5142 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 17 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 164 | A | 7.54 | - | Phosphonate |  |
Binding Affinity |
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