Ligand |
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| Ligand Name: ADENOSINE -5'-THIO-MONOPHOSPHATE | ||
| HET ID: SRA | PubChem: 161275, 6913230 | |
| DrugBank: - | ChEMBL: CHEMBL574816 | |
| Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=S)(O)O | ||
| Standard InChI: InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1 | ||
| Molecular Formula: C10H14N5O6PS | Mol. Weight: 363.28683 | Heavy Atoms: 23 |
| Charge: 0 | Is Chiral: True | logP: -0.5148 |
| HBD: 5 | HBA: 12 | TPSA: 210.9 |
| #Bonds: 29 | #Rotatable Bonds: 4 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.4 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 35 nM |
| Binding MOAD | Ki : 350 nM |