Ligand |
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| Ligand Name: 5-IODOURACIL | ||
| Canonical SMILES: Ic1c[nH]c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) | ||
| HET Code: IDH | PubChem: 69672 | |
| DrugBank: DB03554 | ChEMBL: CHEMBL1173 | |
| Molecular Formula: C4H3IN2O2 | Mol. Weight: 237.92392 | logP: -0.3322 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 0 | TPSA: 65.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 671 | A | 11.76 | 12.93 | Aryl Halide |  |
Binding Affinity |
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