Ligand |
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| Ligand Name: N6-benzyl-(alpha,beta)-methylene-ADP | ||
| HET ID: KYK | PubChem: 122207761 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2NCc1ccccc1)CO[P@@](=O)(CP(=O)(O)O)O | ||
| Standard InChI: InChI=1S/C18H23N5O9P2/c24-14-12(7-31-34(29,30)10-33(26,27)28)32-18(15(14)25)23-9-22-13-16(20-8-21-17(13)23)19-6-11-4-2-1-3-5-11/h1-5,8-9,12,14-15,18,24-25H,6-7,10H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1 | ||
| Molecular Formula: C18H23N5O9P2 | Mol. Weight: 515.3508 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 0.4678 |
| HBD: 6 | HBA: 14 | TPSA: 229.0 |
| #Bonds: 41 | #Rotatable Bonds: 9 | Shape Complexity: 0.3888889 |
| Stereocomplexity: 0.2777778 | Ligand Type: Small Molecule | |
Binding Affinity |
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