PDB Entry (6his) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 6his | Resolution: 4.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30401839 | DOI: 10.1038/s41586-018-0672-3 | |
Protein |
|
Protein Name: 5-hydroxytryptamine receptor 3A | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: P23979 (5HT3A_MOUSE) | Organism: Mus musculus |
Gene Symbol: Htr3a | Gene ID: 15561 |
Pocket Descriptors | |
Volume: 76.032 | Depth: 14.908 |
Hydrophobicity: 0.766667 | Drug Score: 0.106783 |
Pocket Similarity: Calculate |
Ligand |
||
Ligand Name: (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE | ||
HET ID: TKT | PubChem: 656665 | |
DrugBank: DB11699 | ChEMBL: CHEMBL56564 | |
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccc2 | ||
Standard InChI: InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+ | ||
Molecular Formula: C17H20N2O2 | Mol. Weight: 284.3529 | Heavy Atoms: 21 |
Charge: 0 | Is Chiral: True | logP: 2.8878 |
HBD: 1 | HBA: 3 | TPSA: 45.33 |
#Bonds: 28 | #Rotatable Bonds: 3 | Shape Complexity: 0.47058824 |
Stereocomplexity: 0.1764706 | Ligand Type: Small Molecule |
Binding Affinity |
||
- |