Ligand |
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| Ligand Name: Phenyl isothiocyanate | ||
| Canonical SMILES: S=C=Nc1ccccc1 | ||
| Standard InChI: InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H | ||
| HET Code: 0FI | PubChem: 7673 | |
| DrugBank: - | ChEMBL: CHEMBL309036 | |
| Molecular Formula: C7H5NS | Mol. Weight: 135.01427 | logP: 2.4209 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 12.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 150 | B | 11.55 | 14.62 | Isothiocyanate |  |
Binding Affinity |
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