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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: DB00696
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
Image
1 Approved SmallMoleculeDrug DB00696 Ergotamine Thumb


16 known interactions (targets) of input drug (DB00696): Ergotamine
No. Gene UniProt ID Protein Name Pathway PDB
1 DRD5 P21918 D(1B) dopamine receptor hsa04020; hsa04024; hsa04080; hsa04728 NA
2 HTR1D P28221 5-hydroxytryptamine receptor 1D hsa04024; hsa04080; hsa04726; hsa04742 4IAR;
3 HTR1F P30939 5-hydroxytryptamine receptor 1F hsa04024; hsa04080; hsa04726; hsa04742 NA
4 ADRA2B P18089 Alpha-2B adrenergic receptor hsa04022; hsa04080 2CVA
5 HTR2C P28335 5-hydroxytryptamine receptor 2C hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 NA
6 DRD2 P14416 D(2) dopamine receptor hsa04015; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05034 1I15; 5AER
7 ADRA2A P08913 Alpha-2A adrenergic receptor hsa04022; hsa04080 1HLL; 1HO9; 1HOD; 1HOF
8 SLC6A2 P23975 Sodium-dependent noradrenaline transporter NA NA
9 ADRA1D P25100 Alpha-1D adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04261; hsa04270; hsa04970 NA
10 HTR2B P41595 5-hydroxytryptamine receptor 2B hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 4IB4; 4NC3
11 HTR2A P28223 5-hydroxytryptamine receptor 2A hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 4IB4; 4NC3; 5TUD;
12 ADRA1B P35368 Alpha-1B adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04261; hsa04270; hsa04970 4IAR;
13 HTR1B P28222 5-hydroxytryptamine receptor 1B hsa04024; hsa04080; hsa04726; hsa04742 4IAR; 2G1X; 4IAQ; 4IAR
14 HTR1A P08908 5-hydroxytryptamine receptor 1A hsa04024; hsa04080; hsa04726; hsa04742 NA
15 DRD1 P21728 D(1A) dopamine receptor hsa04020; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05031; hsa05032; hsa05034 1OZ5
16 ADRA1A P35348 Alpha-1A adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04152; hsa04261; hsa04270; hsa04970 4IAR;


20 predicted interactions (targets) of input drug (DB00696): Ergotamine
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ADRA2C P18825 Alpha-2C adrenergic receptor hsa04022; hsa04080 NA 94.7%
2 HTR7 P34969 5-hydroxytryptamine receptor 7 hsa04014; hsa04020; hsa04080; hsa04726 NA 88.4%
3 DRD3 P35462 D(3) dopamine receptor hsa04080; hsa04728 3PBL 82.5%
4 HTR1E P28566 5-hydroxytryptamine receptor 1E hsa04024; hsa04080; hsa04726; hsa04742 NA 80.1%
5 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE 78.3%
6 HTR6 P50406 5-hydroxytryptamine receptor 6 hsa04020; hsa04024; hsa04080; hsa04726 NA 77.9%
7 DRD4 P21917 D(4) dopamine receptor hsa04080; hsa04728 NA 77.4%
8 SLC6A4 P31645 Sodium-dependent serotonin transporter hsa04726 NA 72.8%
9 HTR3A P46098 5-hydroxytryptamine receptor 3A hsa04726; hsa04742 NA 72.4%
10 SLC6A3 Q01959 Sodium-dependent dopamine transporter hsa04728; hsa05012; hsa05030; hsa05031; hsa05034 NA 72.3%
11 ADRB1 P08588 Beta-1 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04540; hsa04923; hsa04924; hsa04970; hsa05414 2LSQ 68.6%
12 ADRB2 P07550 Beta-2 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04923; hsa04924; hsa04970 1GQ4; 2R4R; 2R4S; 2RH1; 3D4S; 3KJ6; 3NY8; 3NY9; 3NYA; 3P0G; 3PDS; 3SN6; 4GBR; 4LDE; 4LDL; 4LDO; 4QKX 66.9%
13 CHRM1 P11229 Muscarinic acetylcholine receptor M1 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 NA 65.5%
14 ADRB3 P13945 Beta-3 adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04714; hsa04923; hsa04924; hsa04970 2CDW 64.5%
15 HRH4 Q9H3N8 Histamine H4 receptor hsa04080 NA 61.5%
16 CHRM5 P08912 Muscarinic acetylcholine receptor M5 hsa04020; hsa04080; hsa04725; hsa04810 NA 60.1%
17 HTR4 Q13639 5-hydroxytryptamine receptor 4 hsa04020; hsa04024; hsa04080; hsa04726 NA 58.0%
18 CHRM4 P08173 Muscarinic acetylcholine receptor M4 hsa04080; hsa04725; hsa04810 NA 57.2%
19 KCNH2 Q12809 Potassium voltage-gated channel subfamily H member 2 NA 1BYW; 1UJL; 2L0W; 2L1M; 2L4R; 2LE7; 4HP9; 4HQA 57.0%
20 HTR3B O95264 5-hydroxytryptamine receptor 3B hsa04726; hsa04742 NA 56.7%



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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.