Ligand |
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| Ligand Name: p-nitrophenyl iodoisocyanide | ||
| Canonical SMILES: IC#[N+]c1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C7H4IN2O2/c8-5-9-6-1-3-7(4-2-6)10(11)12/h1-4H/q+1 | ||
| HET Code: QCV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H4IN2O2+ | Mol. Weight: 274.9312 | logP: 2.9517 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 47.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 101 | A | 6.56 | 13.2 | Haloisocyanide |  |
Binding Affinity |
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