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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: DB13345
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved;
Experimental		 SmallMoleculeDrug DB13345 Dihydroergocristine Thumb


30 known interactions (targets) of input drug (DB13345): Dihydroergocristine
No. Gene UniProt ID Protein Name Pathway PDB
1 ADRA2C P18825 Alpha-2C adrenergic receptor hsa04022; hsa04080 NA
2 HTR1A P08908 5-hydroxytryptamine receptor 1A hsa04024; hsa04080; hsa04726; hsa04742 NA
3 HTR2C P28335 5-hydroxytryptamine receptor 2C hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 NA
4 HTR3C Q8WXA8 5-hydroxytryptamine receptor 3C hsa04726; hsa04742 NA
5 HTR6 P50406 5-hydroxytryptamine receptor 6 hsa04020; hsa04024; hsa04080; hsa04726 NA
6 ADRA1D P25100 Alpha-1D adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04261; hsa04270; hsa04970 NA
7 HTR1B P28222 5-hydroxytryptamine receptor 1B hsa04024; hsa04080; hsa04726; hsa04742 2G1X; 4IAQ; 4IAR
8 HTR2A P28223 5-hydroxytryptamine receptor 2A hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 NA
9 ADRA2B P18089 Alpha-2B adrenergic receptor hsa04022; hsa04080 2CVA
10 DRD1 P21728 D(1A) dopamine receptor hsa04020; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05031; hsa05032; hsa05034 1OZ5
11 ADRA1B P35368 Alpha-1B adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04261; hsa04270; hsa04970 NA
12 ADRB1 P08588 Beta-1 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04540; hsa04923; hsa04924; hsa04970; hsa05414 2LSQ
13 HTR3E A5X5Y0 5-hydroxytryptamine receptor 3E hsa04726; hsa04742 NA
14 HTR3B O95264 5-hydroxytryptamine receptor 3B hsa04726; hsa04742 NA
15 HTR7 P34969 5-hydroxytryptamine receptor 7 hsa04014; hsa04020; hsa04080; hsa04726 NA
16 HTR4 Q13639 5-hydroxytryptamine receptor 4 hsa04020; hsa04024; hsa04080; hsa04726 NA
17 HTR3A P46098 5-hydroxytryptamine receptor 3A hsa04726; hsa04742 NA
18 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
19 ADRA1A P35348 Alpha-1A adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04152; hsa04261; hsa04270; hsa04970 NA
20 HTR2B P41595 5-hydroxytryptamine receptor 2B hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 4IB4; 4NC3
21 HTR1E P28566 5-hydroxytryptamine receptor 1E hsa04024; hsa04080; hsa04726; hsa04742 NA
22 DRD5 P21918 D(1B) dopamine receptor hsa04020; hsa04024; hsa04080; hsa04728 NA
23 HTR1D P28221 5-hydroxytryptamine receptor 1D hsa04024; hsa04080; hsa04726; hsa04742 NA
24 HTR1F P30939 5-hydroxytryptamine receptor 1F hsa04024; hsa04080; hsa04726; hsa04742 NA
25 HTR3D Q70Z44 5-hydroxytryptamine receptor 3D hsa04726; hsa04742 NA
26 ADRB3 P13945 Beta-3 adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04714; hsa04923; hsa04924; hsa04970 2CDW
27 DRD2 P14416 D(2) dopamine receptor hsa04015; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05034 1I15; 5AER
28 DRD3 P35462 D(3) dopamine receptor hsa04080; hsa04728 3PBL
29 DRD4 P21917 D(4) dopamine receptor hsa04080; hsa04728 NA
30 ADRA2A P08913 Alpha-2A adrenergic receptor hsa04022; hsa04080 1HLL; 1HO9; 1HOD; 1HOF


20 predicted interactions (targets) of input drug (DB13345): Dihydroergocristine
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 HRH2 P25021 Histamine H2 receptor hsa04020; hsa04080; hsa04971 NA 61.9%
2 SLC6A2 P23975 Sodium-dependent noradrenaline transporter NA NA 59.6%
3 HRH4 Q9H3N8 Histamine H4 receptor hsa04080 NA 58.4%
4 SLC6A4 P31645 Sodium-dependent serotonin transporter hsa04726 NA 58.3%
5 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE 58.3%
6 SLC6A3 Q01959 Sodium-dependent dopamine transporter hsa04728; hsa05012; hsa05030; hsa05031; hsa05034 NA 54.1%
7 HTR5A P47898 5-hydroxytryptamine receptor 5A hsa04020; hsa04080; hsa04726 NA 52.9%
8 CHRM2 P08172 Muscarinic acetylcholine receptor M2 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 1LUB; 3UON; 4MQS; 4MQT 52.2%
9 CHRM1 P11229 Muscarinic acetylcholine receptor M1 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 NA 51.9%
10 CHRM3 P20309 Muscarinic acetylcholine receptor M3 hsa04020; hsa04080; hsa04725; hsa04742; hsa04810; hsa04911; hsa04970; hsa04971; hsa04972 2CSA 51.5%
11 CHRM4 P08173 Muscarinic acetylcholine receptor M4 hsa04080; hsa04725; hsa04810 NA 51.3%
12 CHRM5 P08912 Muscarinic acetylcholine receptor M5 hsa04020; hsa04080; hsa04725; hsa04810 NA 49.6%
13 SLC18A2 Q05940 Synaptic vesicular amine transporter hsa04721; hsa04726; hsa04728; hsa05012; hsa05030; hsa05031; hsa05034 NA 48.8%
14 CALY Q9NYX4 Neuron-specific vesicular protein calcyon hsa04728 NA 45.3%
15 KCNH2 Q12809 Potassium voltage-gated channel subfamily H member 2 NA 1BYW; 1UJL; 2L0W; 2L1M; 2L4R; 2LE7; 4HP9; 4HQA 44.5%
16 CALM1 P0DP23 Calmodulin NA 40.8%
17 ORM2 P19652 Alpha-1-acid glycoprotein 2 NA 3APU; 3APV; 3APW; 3APX 37.5%
18 SOD1 P00441 Superoxide dismutase [Cu-Zn] hsa04146; hsa04213; hsa05014; hsa05016; hsa05020 34.5%
19 SIGMAR1 Q99720 Sigma non-opioid intracellular receptor 1 NA NA 34.1%
20 MAOA P21397 Amine oxidase [flavin-containing] A hsa00260; hsa00330; hsa00340; hsa00350; hsa00360; hsa00380; hsa00982; hsa01100; hsa04726; hsa04728; hsa05030; hsa05031; hsa05034 1H8Q; 2BXR; 2BXS; 2Z5X; 2Z5Y 33.3%


  logl

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.