Ligand |
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| Ligand Name: Inosine 5′-monophosphate | ||
| Canonical SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O | ||
| Standard InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||
| HET Code: IMP | PubChem: 135398640 | |
| DrugBank: DB04566 | ChEMBL: CHEMBL1207374 | |
| Molecular Formula: C10H13N4O8P | Mol. Weight: 348.0471 | logP: -2.1519 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 4 | TPSA: 180.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 334 | A | 33.92 | 9.94 | Purine |  |
Binding Affinity |
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