Ligand |
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| Ligand Name: 4‐iodo‐6‐phenylpyrimidine | ||
| Canonical SMILES: Ic1cc(ncn1)-c2ccccc2 | ||
| Standard InChI: InChI=1S/C10H7IN2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H | ||
| HET Code: RW1 | PubChem: 817368 | |
| DrugBank: - | ChEMBL: CHEMBL497802 | |
| Molecular Formula: C10H7IN2 | Mol. Weight: 281.9654 | logP: 2.7482 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 25.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | PRO 1 | A | 17.19 | - | Aryl Halide |  |
Binding Affinity |
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