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
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Neuronal acetylcholine receptor subunit alpha-2 Q15822 (ACHA2_HUMAN) Homo sapiens 5FJV Kd : 0.02 nM, Ki : 0.1 nM, Ki : 0.09 nM, Ki : 0.09 nM, Ki : 0.11 nM, Ki : 10.2 nM, Ki : 0.03 nM, Ki : 10.0 nM, Ki : 0.02 nM, Kd : 0.08 nM, Ki : 87.0 nM BindingDB SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 2BYQ Ki : 7.4 nM, Ki : 1.0 nM BindingDB SHOW
Neuronal acetylcholine receptor subunit alpha-7, Acetylcholine-binding protein None () Homo sapiens / Lymnaea stagnalis 3SQ6
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