Ligand |
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| Ligand Name: (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one | ||
| HET ID: O7B | PubChem: 6337614 | |
| DrugBank: DB00377 | ChEMBL: CHEMBL1189679 | |
| Canonical SMILES: O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2 | ||
| Standard InChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 | ||
| Molecular Formula: C19H24N2O | Mol. Weight: 296.40665 | Heavy Atoms: 22 |
| Charge: 0 | Is Chiral: True | logP: 2.5323 |
| HBD: 0 | HBA: 3 | TPSA: 23.55 |
| #Bonds: 28 | #Rotatable Bonds: 1 | Shape Complexity: 0.6315789 |
| Stereocomplexity: 0.21052632 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Kd : 0.3199999928474426 nM, Kd : 0.18000000715255737 nM, Ki : 0.029999999329447746 nM, Ki : 0.03999999910593033 nM, IC50 : 0.8299999833106995 nM, IC50 : 0.8799999952316284 nM |