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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: DB03359
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB03359 M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene Thumb


1 known interactions (targets) of input drug (DB03359): M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene
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 (DB03359): M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 BCHE P06276 Cholinesterase NA 29.6%
2 CHRNA7 P36544 Neuronal acetylcholine receptor subunit alpha-7 NA 2MAW; 5AFH; 5AFJ; 5AFK; 5AFL; 5AFM; 5AFN 15.9%
3 CES1 P23141 Liver carboxylesterase 1 hsa00983; hsa01100 1MX1; 1MX5; 1MX9; 1YA4; 1YA8; 1YAH; 1YAJ; 2DQY; 2DQZ; 2DR0; 2H7C; 2HRQ; 2HRR; 3K9B; 4AB1 14.0%
4 OPRM1 P35372 Mu-type opioid receptor hsa04080; hsa04915; hsa05032 NA 13.2%
5 OPRD1 P41143 Delta-type opioid receptor hsa04022; hsa04071; hsa04080 1OZC; 2IQM; 4N6H; 4RWA; 4RWD 13.1%
6 NMNAT3 Q96T66 Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 3 hsa00760; hsa01100 1NUP; 1NUQ; 1NUR; 1NUS; 1NUT; 1NUU 11.7%
7 CACNA1I Q9P0X4 Voltage-dependent T-type calcium channel subunit alpha-1I hsa04010; hsa04020; hsa04713; hsa04925; hsa04927; hsa04934 NA 10.9%
8 FGFR1 P11362 Fibroblast growth factor receptor 1 hsa04010; hsa04014; hsa04015; hsa04151; hsa04520; hsa04550; hsa04714; hsa04810; hsa04928; hsa05200; hsa05205; hsa05215; hsa05218; hsa05224; hsa05230 10.9%
9 MIF P14174 Macrophage migration inhibitory factor hsa00350; hsa00360 10.8%
10 ACTA1 P68133 Actin, alpha skeletal muscle NA 1T44 10.8%
11 ADORA1 P30542 Adenosine receptor A1 hsa04022; hsa04024; hsa04071; hsa04080; hsa04923; hsa04924; hsa05032 NA 10.8%
12 HSD17B1 P14061 Estradiol 17-beta-dehydrogenase 1 hsa00140; hsa01100; hsa04913 10.6%
13 CD86 P42081 T-lymphocyte activation antigen CD86 hsa04514; hsa04620; hsa04672; hsa04940; hsa05167; hsa05202; hsa05320; hsa05322; hsa05323; hsa05330; hsa05332; hsa05416 1I85; 1NCN 10.6%
14 THRB P10828 Thyroid hormone receptor beta hsa04080; hsa04919 1BSX; 1N46; 1NAX; 1NQ0; 1NQ1; 1NQ2; 1NUO; 1Q4X; 1R6G; 1XZX; 1Y0X; 2J4A; 2NLL; 2PIN; 3D57; 3GWS; 3IMY; 3JZC; 4ZO1 10.6%
15 PFKFB1 P16118 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 hsa00051; hsa04152; hsa04922 1K6M 10.5%
16 TNF P01375 Tumor necrosis factor hsa01523; hsa04010; hsa04060; hsa04064; hsa04071; hsa04150; hsa04210; hsa04217; hsa04350; hsa04380; hsa04612; hsa04620; hsa04621; hsa04622; hsa04625; hsa04640; hsa04650; hsa04657; hsa04660; hsa04664; hsa04668; hsa04920; hsa04930; hsa04931; hsa04932; hsa04933; hsa04940; hsa05010; hsa05014; hsa05133; hsa05134; hsa05140; hsa05142; hsa05143; hsa05144; hsa05145; hsa05146; hsa05152; hsa05160; hsa05161; hsa05163; hsa05164; hsa05165; hsa05166; hsa05168; hsa05170; hsa05205; hsa05310; hsa05321; hsa05322; hsa05323; hsa05330; hsa05332; hsa05410; hsa05414; hsa05418 1A8M; 1TNF; 2AZ5; 2E7A; 2TUN; 2ZJC; 2ZPX; 3ALQ; 3IT8; 3L9J; 3WD5; 4G3Y; 4TSV; 4TWT; 5TSW 10.4%
17 HNMT P50135 Histamine N-methyltransferase hsa00340 1ICZ; 1JQD; 1JQE; 2AOT; 2AOU; 2AOV; 2AOW; 2AOX 10.3%
18 DAPK1 P53355 Death-associated protein kinase 1 hsa04140; hsa05200; hsa05219 10.2%
19 CACNA1H O95180 Voltage-dependent T-type calcium channel subunit alpha-1H hsa04010; hsa04020; hsa04713; hsa04925; hsa04927; hsa04934 NA 10.2%
20 CACNA1G O43497 Voltage-dependent T-type calcium channel subunit alpha-1G hsa04010; hsa04020; hsa04713; hsa04925; hsa04927; hsa04930; hsa04934 NA 10.1%


  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.