Ligand |
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| Ligand Name: dUMP | ||
| Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 | ||
| HET Code: UMP | PubChem: 65063 | |
| DrugBank: DB03800 | ChEMBL: CHEMBL211312 | |
| Molecular Formula: C9H13N2O8P | Mol. Weight: 308.04095 | logP: -1.7057 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 4 | TPSA: 151.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 187 | I | 31.1 | 13.79 | Vinyl Carbonyl |  |
Binding Affinity |
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