Ligand |
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| Ligand Name: DC-Rhoin04 | ||
| Canonical SMILES: C=CCOC(=O)C1=CS(=O)(=O)c(c12)cccc2 | ||
| Standard InChI: InChI=1S/C12H10O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,8H,1,7H2 | ||
| HET Code: 8ZO | PubChem: 1738242 | |
| DrugBank: - | ChEMBL: CHEMBL2153773 | |
| Molecular Formula: C12H10O4S | Mol. Weight: 250.02998 | logP: 1.544 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 60.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 107 | A | 31.31 | 10.8 | Beta-Sulfonylvinyl Carbonyl |  |
Binding Affinity |
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