Ligand |
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| Ligand Name: benzyl isothiocyanate | ||
| Canonical SMILES: S=C=NCc1ccccc1 | ||
| Standard InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 | ||
| HET Code: 9BE | PubChem: 2346 | |
| DrugBank: - | ChEMBL: CHEMBL55285 | |
| Molecular Formula: C8H7NS | Mol. Weight: 149.02992 | logP: 2.2894 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 12.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | PRO 2 | A | 16.36 | - | Isothiocyanate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 530 nM |