Ligand |
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| Ligand Name: 6-cyano-UMP | ||
| Canonical SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C#N | ||
| Standard InChI: InChI=1S/C10H12N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1,5,7-9,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/t5-,7-,8-,9-/m1/s1 | ||
| HET Code: 6CN | PubChem: 16666397 | |
| DrugBank: - | ChEMBL: CHEMBL512577 | |
| Molecular Formula: C10H12N3O9P | Mol. Weight: 349.03113 | logP: -2.86322 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 4 | TPSA: 195.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | LYS 72 | A | 19.88 | 6.06 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Ki : 29000 nM |