Ligand |
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| Ligand Name: Ebsulfur | ||
| Canonical SMILES: c1cccc(c12)sn(c2=O)-c3ccccc3 | ||
| Standard InChI: InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | ||
| HET Code: 9JK | PubChem: 164981 | |
| DrugBank: - | ChEMBL: CHEMBL45152 | |
| Molecular Formula: C13H9NOS | Mol. Weight: 227.04048 | logP: 3.0522 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 22.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 111 | A | 22.06 | 99.99 | Isothiazolinone |  |
Binding Affinity |
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