Ligand |
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| Ligand Name: 4-NITROPHENYL ISOTHIOCYANATE | ||
| Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N=C=S | ||
| Standard InChI: InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H | ||
| HET Code: 4NF | PubChem: 75044 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H4N2O2S | Mol. Weight: 179.99934 | logP: 2.3291 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 55.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 150 | A | 16.91 | 11.36 | Isothiocyanate |  |
Binding Affinity |
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