Ligand |
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| Ligand Name: 2‐benzyl‐3,4‐epithiobutanoic acid | ||
| Canonical SMILES: C1S[C@H]1[C@H](C([O-])=O)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C11H12O2S/c12-11(13)9(10-7-14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/p-1/t9-,10-/m1/s1 | ||
| HET Code: BTW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H11O2S- | Mol. Weight: 207.04852 | logP: 0.7106 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 40.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | GLU 270 | A | 15.49 | 8.66 | Thiirane |  |
Binding Affinity |
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