Ligand |
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| Ligand Name: 6-iodo-UMP | ||
| Canonical SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1c(I)cc(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C9H12IN2O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1 | ||
| HET Code: U5P | PubChem: 16040156 | |
| DrugBank: - | ChEMBL: CHEMBL376454 | |
| Molecular Formula: C9H12IN2O9P | Mol. Weight: 449.93253 | logP: -2.1303 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 171.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | LYS 138 | A | 13.8 | 8.86 | Aryl Halide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 4400 nM |