Ligand |
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| Ligand Name: 4-methylumbelliferyl hexylphosphonate | ||
| Canonical SMILES: CCCCCC[P@@](=O)(OC)Oc(c1)ccc(c12)c(C)cc(o2)=O | ||
| Standard InChI: InChI=1S/C17H23O5P/c1-4-5-6-7-10-23(19,20-3)22-14-8-9-15-13(2)11-17(18)21-16(15)12-14/h8-9,11-12H,4-7,10H2,1-3H3/t23-/m1/s1 | ||
| HET Code: MHH | PubChem: 99346407 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H23O5P | Mol. Weight: 338.1283 | logP: 4.90002 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 65.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 139 | A | 8.72 | - | Phosphonate |  |
Binding Affinity |
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