Ligand |
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| Ligand Name: N-benzoyl-beta-sultam | ||
| Canonical SMILES: O=S1(=O)CCN1C(=O)c2ccccc2 | ||
| Standard InChI: InChI=1S/C9H9NO3S/c11-9(8-4-2-1-3-5-8)10-6-7-14(10,12)13/h1-5H,6-7H2 | ||
| HET Code: BSA | PubChem: 10081878 | |
| DrugBank: - | ChEMBL: CHEMBL341708 | |
| Molecular Formula: C9H9NO3S | Mol. Weight: 211.03032 | logP: 0.4722 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 54.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 62 | A | 12.91 | - | Beta-Sultam |  |
Binding Affinity |
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