Ligand |
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| Ligand Name: 6-azido-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)N=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C9H12N5O9P/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(23-8)2-22-24(19,20)21/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21)/t3-,6-,7-,8-/m1/s1 | ||
| HET Code: 6AZ | PubChem: 11843561 | |
| DrugBank: - | ChEMBL: CHEMBL463623 | |
| Molecular Formula: C9H12N5O9P | Mol. Weight: 365.03726 | logP: -1.7931 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 5 | TPSA: 220.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | LYS 72 | A | 22.12 | 9.17 | Azide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 190 nM |
| BindingDB | Ki : 190 nM , Ki : 200 nM |