Ligand |
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| Ligand Name: diphenyl {[(4S,5R,6S)-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl}phosphonate | ||
| Canonical SMILES: CC1(C)O[C@@H](CC)[C@@H](C)[C@H](O1)CP(=O)(Oc2ccccc2)Oc3ccccc3 | ||
| Standard InChI: InChI=1S/C22H29O5P/c1-5-20-17(2)21(25-22(3,4)24-20)16-28(23,26-18-12-8-6-9-13-18)27-19-14-10-7-11-15-19/h6-15,17,20-21H,5,16H2,1-4H3/t17-,20+,21-/m1/s1 | ||
| HET Code: PSX | PubChem: 9543579 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H29O5P | Mol. Weight: 404.17526 | logP: 5.9037 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 53.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 148 | A | 33.68 | - | Phosphonate |  |
Binding Affinity |
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