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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: DB08167
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental;
Investigational		 SmallMoleculeDrug DB08167 Methylthioninium Thumb


1 known interactions (targets) of input drug (DB08167): Methylthioninium
No. Gene UniProt ID Protein Name Pathway PDB
1 ACHE P22303 Acetylcholinesterase hsa00564; hsa04725 1B41; 1F8U; 1PUV; 1PUW; 1VZJ; 2CLJ; 2X8B; 3LII; 4BDT; 4EY4; 4EY5; 4EY6; 4EY7; 4EY8; 4M0E; 4M0F; 4PQE


20 predicted interactions (targets) of input drug (DB08167): Methylthioninium
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 BCHE P06276 Cholinesterase NA 33.7%
2 HTR3A P46098 5-hydroxytryptamine receptor 3A hsa04726; hsa04742 NA 20.4%
3 HTR2A P28223 5-hydroxytryptamine receptor 2A hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 NA 18.8%
4 SLC6A2 P23975 Sodium-dependent noradrenaline transporter NA NA 18.5%
5 CHRNA4 P43681 Neuronal acetylcholine receptor subunit alpha-4 hsa04080; hsa04725; hsa05033 2GVT; 2LLY 18.4%
6 NR3C2 P08235 Mineralocorticoid receptor hsa04960 1Y9R; 1YA3; 2A3I; 2AA2; 2AA5; 2AA6; 2AA7; 2AAX; 2AB2; 2ABI; 2OAX; 3VHU; 3VHV; 3WFF; 3WFG; 4PF3; 4TNT 18.4%
7 CHRNA7 P36544 Neuronal acetylcholine receptor subunit alpha-7 NA 2MAW; 5AFH; 5AFJ; 5AFK; 5AFL; 5AFM; 5AFN 17.5%
8 KCNH2 Q12809 Potassium voltage-gated channel subfamily H member 2 NA 1BYW; 1UJL; 2L0W; 2L1M; 2L4R; 2LE7; 4HP9; 4HQA 16.4%
9 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 16.0%
10 DRD2 P14416 D(2) dopamine receptor hsa04015; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05034 1I15; 5AER 15.6%
11 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224 15.4%
12 SLC18A2 Q05940 Synaptic vesicular amine transporter hsa04721; hsa04726; hsa04728; hsa05012; hsa05030; hsa05031; hsa05034 NA 15.2%
13 SLC6A4 P31645 Sodium-dependent serotonin transporter hsa04726 NA 15.1%
14 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 15.1%
15 DRD1 P21728 D(1A) dopamine receptor hsa04020; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05031; hsa05032; hsa05034 1OZ5 15.1%
16 SHMT1 P34896 Serine hydroxymethyltransferase, cytosolic hsa00260; hsa00630; hsa00670; hsa01100; hsa01200; hsa01230; hsa01523 1BJ4 13.9%
17 HTR6 P50406 5-hydroxytryptamine receptor 6 hsa04020; hsa04024; hsa04080; hsa04726 NA 13.5%
18 ADRA1A P35348 Alpha-1A adrenergic receptor hsa04020; hsa04022; hsa04080; hsa04152; hsa04261; hsa04270; hsa04970 NA 13.3%
19 CHRNA2 Q15822 Neuronal acetylcholine receptor subunit alpha-2 hsa04080 NA 13.1%
20 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC 12.8%


  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.