Ligand |
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| Ligand Name: (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE | ||
| Canonical SMILES: O=[P@](Cl)(C)O[C@@H](CC)COc1ccccc1 | ||
| Standard InChI: InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1 | ||
| HET Code: POT | PubChem: 46937149 | |
| DrugBank: DB08419 | ChEMBL: CHEMBL1235391 | |
| Molecular Formula: C11H16ClO3P | Mol. Weight: 262.05255 | logP: 3.9223 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 6 | TPSA: 35.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 87 | A | 13.75 | - | Phosphonohalogenate |  |
Binding Affinity |
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