Ligand |
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| Ligand Name: STRYCHNINE | ||
| HET ID: SY9 | PubChem: 441071 | |
| DrugBank: - | ChEMBL: CHEMBL227934 | |
| Canonical SMILES: O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3 | ||
| Standard InChI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 | ||
| Molecular Formula: C21H22N2O2 | Mol. Weight: 334.4116 | Heavy Atoms: 25 |
| Charge: 0 | Is Chiral: True | logP: 2.0954 |
| HBD: 0 | HBA: 4 | TPSA: 32.78 |
| #Bonds: 36 | #Rotatable Bonds: 0 | Shape Complexity: 0.5714286 |
| Stereocomplexity: 0.33333334 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 38 nM |
| Binding MOAD | Ki : 38 nM |