Ligand |
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| Ligand Name: 7,7-Dichloro-3alpha-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic Acid | ||
| Canonical SMILES: CO[C@H]1S[C@H]2[C@@H]([C@H]1C(O)=O)C(=O)C2(Cl)Cl | ||
| Standard InChI: InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1 | ||
| HET Code: LCE | PubChem: 45379052 | |
| DrugBank: - | ChEMBL: CHEMBL1233969 | |
| Molecular Formula: C8H8Cl2O4S | Mol. Weight: 269.95203 | logP: 1.1479 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 63.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 67 | A | 26.06 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 156000 nM |