Ligand |
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| Ligand Name: Diphenyl (3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctylphosphonate | ||
| Canonical SMILES: OC[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)CP(=O)(Oc1ccccc1)Oc2ccccc2 | ||
| Standard InChI: InChI=1S/C23H31O6P/c1-17(15-24)14-18(2)23(26)19(3)22(25)16-30(27,28-20-10-6-4-7-11-20)29-21-12-8-5-9-13-21/h4-13,17-19,23-24,26H,14-16H2,1-3H3/t17-,18+,19+,23+/m1/s1 | ||
| HET Code: YML | PubChem: 9543581 | |
| DrugBank: - | ChEMBL: CHEMBL1221987 | |
| Molecular Formula: C23H31O6P | Mol. Weight: 434.18582 | logP: 4.5582 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 93.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 148 | A | 33.77 | - | Phosphonate |  |
Binding Affinity |
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