Ligand |
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| Ligand Name: EPIBATIDINE | ||
| HET ID: EPJ | PubChem: 854023 | |
| DrugBank: DB07720 | ChEMBL: CHEMBL298826 | |
| Canonical SMILES: Clc1ccc(cn1)[C@H]1C[C@H]2N[C@@H]1CC2 | ||
| Standard InChI: InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1 | ||
| Molecular Formula: C11H13ClN2 | Mol. Weight: 208.68732 | Heavy Atoms: 14 |
| Charge: 0 | Is Chiral: True | logP: 2.6717 |
| HBD: 1 | HBA: 2 | TPSA: 24.92 |
| #Bonds: 19 | #Rotatable Bonds: 1 | Shape Complexity: 0.54545456 |
| Stereocomplexity: 0.27272728 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Kd : 0.019999999552965164 nM, Ki : 0.10000000149011612 nM, Ki : 0.09000000357627869 nM, Ki : 0.09000000357627869 nM, Ki : 0.10999999940395355 nM, Ki : 10.199999809265137 nM, Ki : 0.029999999329447746 nM, Ki : 10 nM, Ki : 0.019999999552965164 nM, Kd : 0.07999999821186066 nM, Ki : 87 nM |