Ligand |
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| Ligand Name: diphenyl [(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphonate | ||
| Canonical SMILES: c1ccccc1OP(=O)(CC(=O)[C@H](C)[C@@H](O)CC)Oc2ccccc2 | ||
| Standard InChI: InChI=1S/C19H23O5P/c1-3-18(20)15(2)19(21)14-25(22,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18,20H,3,14H2,1-2H3/t15-,18+/m1/s1 | ||
| HET Code: PSK | PubChem: 9543571 | |
| DrugBank: - | ChEMBL: CHEMBL1221988 | |
| Molecular Formula: C19H23O5P | Mol. Weight: 362.1283 | logP: 4.3136 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 72.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 148 | A | 33.42 | - | Phosphonate |  |
Binding Affinity |
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