Ligand |
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| Ligand Name: 2-(ethyldisulfanyl)-1,3-benzothiazole | ||
| Canonical SMILES: CCSSc(s1)nc(c12)cccc2 | ||
| Standard InChI: InChI=1S/C9H9NS3/c1-2-11-13-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 | ||
| HET Code: EUF | PubChem: 21292518 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H9NS3 | Mol. Weight: 226.98972 | logP: 4.0565 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 12.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 128 | A | 48.35 | 99.99 | Disulfide |  |
Binding Affinity |
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- |