Ligand |
||
 | ||
| Ligand Name: 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM | ||
| HET ID: 39A | PubChem: 447936 | |
| DrugBank: DB03730 | ChEMBL: CHEMBL1230068 | |
| Canonical SMILES: Cn1cnc2c1[n+](C)cnc2N | ||
| Standard InChI: InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1 | ||
| Molecular Formula: C7H10N5+ | Mol. Weight: 164.1878 | Heavy Atoms: 12 |
| Charge: 1 | Is Chiral: False | logP: -0.0438 |
| HBD: 1 | HBA: 4 | TPSA: 60.61 |
| #Bonds: 13 | #Rotatable Bonds: 0 | Shape Complexity: 0.2857143 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 800000 nM |
| Binding MOAD | Ki : 800000 nM |