[125I]epibatidine   

GtoPdb Ligand ID: 3976

   
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 24.92
Molecular weight 208.08
XLogP 1.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cn1)C1CC2NC1CC2
Isomeric SMILES Clc1ccc(cn1)C1CC2NC1CC2
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
InChI Key NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α2 subunit Rn Agonist Full agonist 10.1 – 11.0 pKd -
pKd 10.7 – 11.0 (Kd 2.1x10-11 – 1x10-11 M) α2β2
pKd 10.1 – 10.1 (Kd 8.7x10-11 – 8.4x10-11 M) α2β4
nicotinic acetylcholine receptor α3 subunit Hs Agonist Full agonist 9.6 – 11.1 pKd -
pKd 11.1 (Kd 7x10-12 M) α3β2
pKd 9.6 (Kd 2.3x10-10 M) α3β4
nicotinic acetylcholine receptor α2 subunit Hs Agonist Full agonist 10.4 pKd -
pKd 10.4 (Kd 4.2x10-11 M) α2β4
nicotinic acetylcholine receptor α4 subunit Hs Agonist Full agonist 9.7 – 11.0 pKd -
pKd 10.5 – 11.0 (Kd 3.3x10-11 – 1x10-11 M) α4β2
pKd 9.7 (Kd 1.87x10-10 M) α4β4
nicotinic acetylcholine receptor α3 subunit Rn Agonist Full agonist 9.5 – 10.9 pKd -
pKd 10.5 – 10.9 (Kd 3.4x10-11 – 1.4x10-11 M) α3β2
pKd 9.5 – 9.5 (Kd 3.04x10-10 – 2.9x10-10 M) α3β4
nicotinic acetylcholine receptor α4 subunit Rn Agonist Full agonist 9.0 – 9.5 pKd -
pKd 9.3 – 9.5 (Kd 4.6x10-10 – 3x10-10 M) α4β2
pKd 9.0 – 9.1 (Kd 9.4x10-10 – 8.5x10-10 M) α4β4