Ligand |
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| Ligand Name: morpholine-4-sulphinic acid | ||
| Canonical SMILES: O[S@](=O)N1CCOCC1 | ||
| Standard InChI: InChI=1S/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h1-4H2,(H,6,7) | ||
| HET Code: SOT | PubChem: 6912533 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H9NO3S | Mol. Weight: 151.03032 | logP: -0.5447 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 49.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | TYR 214 | B | 72.33 | 10.81 | Amidosulfinic Acid |  |
Binding Affinity |
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