Ligand |
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| Ligand Name: ADENOSINE-5'-PENTAPHOSPHATE | ||
| HET ID: 5FA | PubChem: 193491 | |
| DrugBank: DB02738 | ChEMBL: CHEMBL1230402 | |
| Canonical SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | ||
| Standard InChI: InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||
| Molecular Formula: C10H18N5O19P5 | Mol. Weight: 667.1408 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: True | logP: -0.8138 |
| HBD: 9 | HBA: 24 | TPSA: 421.24 |
| #Bonds: 45 | #Rotatable Bonds: 12 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.8 | Ligand Type: Small Molecule | |
Binding Affinity |
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