Ligand |
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| Ligand Name: 2-(isothiocyanatomethyl)furan | ||
| Canonical SMILES: S=C=NCc1ccco1 | ||
| Standard InChI: InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2 | ||
| HET Code: 31E | PubChem: 78380 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H5NOS | Mol. Weight: 139.00919 | logP: 1.8824 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 25.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | PRO 1 | A | 15.25 | - | Isothiocyanate |  |
Binding Affinity |
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