Ligand |
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| Ligand Name: METHYL 4-NITROPHENYL HEXYLPHOSPHONATE | ||
| Canonical SMILES: CCCCCC[P@@](=O)(OC)Oc1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C13H20NO5P/c1-3-4-5-6-11-20(17,18-2)19-13-9-7-12(8-10-13)14(15)16/h7-10H,3-6,11H2,1-2H3/t20-/m1/s1 | ||
| HET Code: MHH | PubChem: 97103337 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H20NO5P | Mol. Weight: 301.1079 | logP: 4.3934 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 161 | A | 15.73 | - | Phosphonate |  |
Binding Affinity |
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