Ligand |
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| Ligand Name: 1-thioxy-3-hydroxy-acetone | ||
| Canonical SMILES: OCC(=O)CSO | ||
| Standard InChI: InChI=1S/C3H6O3S/c4-1-3(5)2-7-6/h4,6H,1-2H2 | ||
| HET Code: SGL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C3H6O3S | Mol. Weight: 122.00376 | logP: -0.246 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 57.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 554 | A | 21.19 | - | Ketone |  |
Binding Affinity |
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