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Network of interactions between drugs (red spheres) and targets (blue spheres) is displayed above.
The red lines are used for the predicted interactions and the thickness of edges indicate the confidence score of predictions.

Data source: DrugBank-all; Query type: chemical; # of requested predictions: 20; Secondary interactions: no
Input drug 1: DB06678
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
Image
1 Investigational SmallMoleculeDrug DB06678 Esmirtazapine Thumb


7 known interactions (targets) of input drug (DB06678): Esmirtazapine
No. Gene UniProt ID Protein Name Pathway PDB
1 ADRA2C P18825 Alpha-2C adrenergic receptor hsa04022; hsa04080 NA
2 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE
3 ADRA2B P18089 Alpha-2B adrenergic receptor hsa04022; hsa04080 2CVA
4 HTR2C P28335 5-hydroxytryptamine receptor 2C hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 NA
5 HTR2B P41595 5-hydroxytryptamine receptor 2B hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 4IB4; 4NC3
6 HTR2A P28223 5-hydroxytryptamine receptor 2A hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 NA
7 ADRA2A P08913 Alpha-2A adrenergic receptor hsa04022; hsa04080 1HLL; 1HO9; 1HOD; 1HOF


20 predicted interactions (targets) of input drug (DB06678): Esmirtazapine
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 HTR1A P08908 5-hydroxytryptamine receptor 1A hsa04024; hsa04080; hsa04726; hsa04742 NA 74.3%
2 DRD1 P21728 D(1A) dopamine receptor hsa04020; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05031; hsa05032; hsa05034 1OZ5 73.9%
3 ADRA1B P35368 Alpha-1B adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04261; hsa04270; hsa04970 NA 72.3%
4 ADRA1A P35348 Alpha-1A adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04152; hsa04261; hsa04270; hsa04970 NA 71.8%
5 ADRA1D P25100 Alpha-1D adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04261; hsa04270; hsa04970 NA 71.6%
6 HTR7 P34969 5-hydroxytryptamine receptor 7 hsa04014; hsa04020; hsa04080; hsa04726 NA 70.7%
7 DRD5 P21918 D(1B) dopamine receptor hsa04020; hsa04024; hsa04080; hsa04728 NA 69.8%
8 DRD2 P14416 D(2) dopamine receptor hsa04015; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05034 1I15; 5AER 69.6%
9 DRD3 P35462 D(3) dopamine receptor hsa04080; hsa04728 3PBL 68.9%
10 HTR1B P28222 5-hydroxytryptamine receptor 1B hsa04024; hsa04080; hsa04726; hsa04742 2G1X; 4IAQ; 4IAR 63.8%
11 DRD4 P21917 D(4) dopamine receptor hsa04080; hsa04728 NA 63.8%
12 HTR1D P28221 5-hydroxytryptamine receptor 1D hsa04024; hsa04080; hsa04726; hsa04742 NA 62.0%
13 HTR6 P50406 5-hydroxytryptamine receptor 6 hsa04020; hsa04024; hsa04080; hsa04726 NA 59.9%
14 SLC6A4 P31645 Sodium-dependent serotonin transporter hsa04726 NA 59.9%
15 HTR3A P46098 5-hydroxytryptamine receptor 3A hsa04726; hsa04742 NA 59.3%
16 ADRB1 P08588 Beta-1 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04540; hsa04923; hsa04924; hsa04970; hsa05414 2LSQ 57.1%
17 SLC6A2 P23975 Sodium-dependent noradrenaline transporter NA NA 55.7%
18 ADRB3 P13945 Beta-3 adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04714; hsa04923; hsa04924; hsa04970 2CDW 54.3%
19 HTR1E P28566 5-hydroxytryptamine receptor 1E hsa04024; hsa04080; hsa04726; hsa04742 NA 53.4%
20 CHRM1 P11229 Muscarinic acetylcholine receptor M1 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 NA 49.0%



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Reference:  Hongchun Li, Fen Pei, D. Lansing Taylor and Ivet Bahar. (2020) QuartataWeb: Integrated Chemical–Protein-Pathway Mapping for Polypharmacology and Chemogenomics. Bioinformatics 36(12), 3935–3937.

Contact:

The QuartataWeb server is maintained by the Bahar Lab at the Department of Computational & Systems Biology at the University of Pittsburgh, School of Medicine, and sponsored by the NIH awards P41 GM103712 and P01 DK096990; and by the Li Lab at Research Center for Computer-Aided Drug Discovery at Shenzhen Institutes of Advanced Technology, CAS.

For questions and comments please contact Hongchun Li.