Ligand |
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| Ligand Name: AEBSF | ||
| Canonical SMILES: NCCc1ccc(cc1)S(F)(=O)=O | ||
| Standard InChI: InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 | ||
| HET Code: AES | PubChem: 1701 | |
| DrugBank: DB07347 | ChEMBL: CHEMBL1096339 | |
| Molecular Formula: C8H10FNO2S | Mol. Weight: 203.04163 | logP: 0.846 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 60.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | TYR 52 | A | 88.4 | 10.95 | Sulfonyl Halide |  |
Binding Affinity |
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