Ligand |
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| Ligand Name: ADENOSINE MONOPHOSPHATE | ||
| Canonical SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||
| HET Code: AMP | PubChem: 6083 | |
| DrugBank: DB00131 | ChEMBL: CHEMBL752 | |
| Molecular Formula: C10H14N5O7P | Mol. Weight: 347.06308 | logP: -1.863 |
| HBD: 5 | HBA: 10 | |
| #Rotatable Bonds: 4 | TPSA: 186.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | LYS 531 | A | 40.14 | 5.62 | Phosphate |  |
Binding Affinity |
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