PDB Entry (3sq6) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3sq6 | Resolution: 2.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21909087 | DOI: 10.1038/nn.2908 | |
Protein |
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Protein Name: Neuronal acetylcholine receptor subunit alpha-7, Acetylcholine-binding protein | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: - | Organism: Homo sapiens / Lymnaea stagnalis |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 78.784 | Depth: 18.8754 |
Hydrophobicity: 0.712871 | Drug Score: 0.0544383 |
Pocket Similarity: Calculate |
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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