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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: DB05212
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Investigational SmallMoleculeDrug DB05212 HE3286 Thumb


2 known interactions (targets) of input drug (DB05212): HE3286
No. Gene UniProt ID Protein Name Pathway PDB
1 NFKB2 Q00653 Nuclear factor NF-kappa-B p100 subunit hsa04010; hsa04064; hsa04380; hsa04625; hsa05134; hsa05166; hsa05169; hsa05200; hsa05203; hsa05224 1A3Q; 2D96; 3DO7; 4OT9
2 NFKB1 P19838 Nuclear factor NF-kappa-B p105 subunit hsa01523; hsa04010; hsa04014; hsa04024; hsa04062; hsa04064; hsa04066; hsa04071; hsa04151; hsa04210; hsa04211; hsa04218; hsa04380; hsa04620; hsa04621; hsa04622; hsa04623; hsa04625; hsa04657; hsa04658; hsa04659; hsa04660; hsa04662; hsa04668; hsa04722; hsa04917; hsa04920; hsa04926; hsa04931; hsa04932; hsa04933; hsa05030; hsa05120; hsa05131; hsa05132; hsa05133; hsa05134; hsa05140; hsa05142; hsa05145; hsa05146; hsa05152; hsa05160; hsa05161; hsa05162; hsa05163; hsa05164; hsa05165; hsa05166; hsa05167; hsa05168; hsa05169; hsa05170; hsa05200; hsa05202; hsa05203; hsa05206; hsa05212; hsa05215; hsa05220; hsa05221; hsa05222; hsa05321; hsa05418 1MDI; 1MDJ; 1MDK; 1NFI; 1SVC; 2DBF; 2O61; 3GUT


20 predicted interactions (targets) of input drug (DB05212): HE3286
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 EDNRA P25101 Endothelin-1 receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04270; hsa04924; hsa05200 NA 16.9%
2 DGAT2 Q96PD7 Diacylglycerol O-acyltransferase 2 hsa00561; hsa01100; hsa04975 NA 16.8%
3 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE 16.5%
4 GSS P48637 Glutathione synthetase hsa00270; hsa00480; hsa01100; hsa04216 2HGS 15.4%
5 PPARG P37231 Peroxisome proliferator-activated receptor gamma hsa03320; hsa04152; hsa04211; hsa04380; hsa04714; hsa05016; hsa05200; hsa05202; hsa05216
1FM6; 1FM9; 1I7I; 1K74; 1KNU; 1NYX; 1PRG; 1RDT; 1WM0; 1ZEO; 1ZGY; 2ATH; 2F4B; 2FVJ; 2G0G; 2G0H; 2GTK; 2HFP; 2HWQ; 2HWR; 2I4J; 2I4P; 2I4Z; 2OM9; 2P4Y; 2POB; 2PRG; 2Q59; 2Q5P; 2Q5S; 2Q61; 2Q6R; 2Q6S; 2Q8S; 2QMV; 2VSR; 2VST; 2VV0; 2VV1; 2VV2; 2VV3; 2VV4; 2XKW; 2YFE; 2ZK0; 2ZK1; 2ZK2; 2ZK3; 2ZK4; 2ZK5; 2ZK6; 2ZNO; 2ZVT; 3ADS; 3ADT; 3ADU; 3ADV; 3ADW; 3ADX; 3AN3; 3AN4; 3B0Q; 3B0R; 3B1M; 3B3K; 3BC5; 3CDP; 3CDS; 3CS8; 3CWD; 3D6D; 3DZU; 3DZY; 3E00; 3ET0; 3ET3; 3FEJ; 3FUR; 3G9E; 3GBK; 3H0A; 3HO0; 3HOD; 3IA6; 3K8S; 3KMG; 3LMP; 3NOA; 3OSI; 3OSW; 3PBA; 3PO9; 3PRG; 3QT0; 3R5N; 3R8A; 3R8I; 3S9S; 3SZ1; 3T03; 3TY0; 3U9Q; 3V9T; 3V9V; 3V9Y; 3VJH; 3VJI; 3VN2; 3VSO; 3VSP; 3WJ4; 3WJ5; 3WMH; 3X1H; 3X1I; 4A4V; 4A4W; 4CI5; 4E4K; 4E4Q; 4EM9; 4EMA; 4F9M; 4FGY; 4HEE; 4JAZ; 4JL4; 4L96; 4L98; 4O8F; 4OJ4; 4PRG; 4PVU; 4PWL; 4R2U; 4R6S; 4XLD; 4XTA; 4XUM; 4Y29
 14.9%
6 TRPV1 Q8NER1 Transient receptor potential cation channel subfamily V member 1 hsa04080; hsa04750 NA 14.8%
7 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 14.6%
8 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 14.2%
9 CELA1 Q9UNI1 Chymotrypsin-like elastase family member 1 NA NA 14.1%
10 GAPDHS O14556 Glyceraldehyde-3-phosphate dehydrogenase, testis-specific hsa00010; hsa01100 3H9E; 3PFW 13.7%
11 IKBKB O14920 Inhibitor of nuclear factor kappa-B kinase subunit beta hsa01523; hsa04010; hsa04014; hsa04062; hsa04064; hsa04068; hsa04150; hsa04151; hsa04210; hsa04380; hsa04620; hsa04621; hsa04622; hsa04623; hsa04625; hsa04657; hsa04658; hsa04659; hsa04660; hsa04662; hsa04668; hsa04722; hsa04910; hsa04920; hsa04930; hsa04931; hsa04932; hsa05120; hsa05131; hsa05142; hsa05145; hsa05160; hsa05161; hsa05163; hsa05164; hsa05165; hsa05166; hsa05167; hsa05168; hsa05169; hsa05170; hsa05200; hsa05206; hsa05212; hsa05215; hsa05220; hsa05221; hsa05222; hsa05418 3BRT; 3BRV; 4E3C; 4KIK 13.4%
12 PDE10A Q9Y233 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A hsa00230; hsa05032 13.4%
13 APP P05067 Amyloid beta A4 protein hsa04726; hsa05010 13.2%
14 AKR1C1 Q04828 Aldo-keto reductase family 1 member C1 hsa00140; hsa00980 1MRQ; 3C3U; 3GUG; 3NTY 13.0%
15 PTGS2 P35354 Prostaglandin G/H synthase 2 hsa00590; hsa01100; hsa04064; hsa04370; hsa04625; hsa04657; hsa04668; hsa04723; hsa04726; hsa04913; hsa04921; hsa04923; hsa05140; hsa05163; hsa05165; hsa05167; hsa05200; hsa05204; hsa05206; hsa05222 1V0X 12.9%
16 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 12.7%
17 LPL P06858 Lipoprotein lipase hsa00561; hsa03320; hsa04979; hsa05010 NA 12.7%
18 DRD3 P35462 D(3) dopamine receptor hsa04080; hsa04728 3PBL 12.6%
19 GRIN3A Q8TCU5 Glutamate receptor ionotropic, NMDA 3A hsa04024; hsa04080; hsa04724; hsa05030; hsa05031; hsa05033; hsa05034 NA 12.5%
20 HBA1 P69905 Hemoglobin subunit alpha NA
1A00; 1A01; 1A0U; 1A0Z; 1A3N; 1A3O; 1A9W; 1ABW; 1ABY; 1AJ9; 1B86; 1BAB; 1BBB; 1BIJ; 1BUW; 1BZ0; 1BZ1; 1BZZ; 1C7B; 1C7C; 1C7D; 1CLS; 1CMY; 1COH; 1DKE; 1DXT; 1DXU; 1DXV; 1FDH; 1FN3; 1G9V; 1GBU; 1GBV; 1GLI; 1GZX; 1HAB; 1HAC; 1HBA; 1HBB; 1HBS; 1HCO; 1HDB; 1HGA; 1HGB; 1HGC; 1HHO; 1IRD; 1J3Y; 1J3Z; 1J40; 1J41; 1J7S; 1J7W; 1J7Y; 1JY7; 1K0Y; 1K1K; 1KD2; 1LFL; 1LFQ; 1LFT; 1LFV; 1LFY; 1LFZ; 1LJW; 1M9P; 1MKO; 1NEJ; 1NIH; 1NQP; 1O1I; 1O1J; 1O1K; 1O1L; 1O1M; 1O1N; 1O1O; 1O1P; 1QI8; 1QSH; 1QSI; 1QXD; 1QXE; 1R1X; 1R1Y; 1RPS; 1RQ3; 1RQ4; 1RQA; 1RVW; 1SDK; 1SDL; 1SHR; 1SI4; 1THB; 1UIW; 1VWT; 1XXT; 1XY0; 1XYE; 1XZ2; 1XZ4; 1XZ5; 1XZ7; 1XZU; 1XZV; 1Y01; 1Y09; 1Y0A; 1Y0C; 1Y0D; 1Y0T; 1Y0W; 1Y22; 1Y2Z; 1Y31; 1Y35; 1Y45; 1Y46; 1Y4B; 1Y4F; 1Y4G; 1Y4P; 1Y4Q; 1Y4R; 1Y4V; 1Y5F; 1Y5J; 1Y5K; 1Y7C; 1Y7D; 1Y7G; 1Y7Z; 1Y83; 1Y85; 1Y8W; 1YDZ; 1YE0; 1YE1; 1YE2; 1YEN; 1YEO; 1YEQ; 1YEU; 1YEV; 1YFF; 1YG5; 1YGD; 1YGF; 1YH9; 1YHE; 1YHR; 1YIE; 1YIH; 1YVQ; 1YVT; 1YZI; 1Z8U; 2D5Z; 2D60; 2DN1; 2DN2; 2DN3; 2DXM; 2H35; 2HBC; 2HBD; 2HBE; 2HBF; 2HBS; 2HCO; 2HHB; 2HHD; 2HHE; 2M6Z; 2W6V; 2W72; 2YRS; 3B75; 3D17; 3D7O; 3DUT; 3HHB; 3HXN; 3IA3; 3IC0; 3IC2; 3KMF; 3NL7; 3NMM; 3ODQ; 3ONZ; 3OO4; 3OO5; 3OVU; 3P5Q; 3QJB; 3QJC; 3QJD; 3QJE; 3R5I; 3S48; 3S65; 3S66; 3SZK; 3WCP; 3WHM; 4FC3; 4HHB; 4IJ2; 4L7Y; 4M4A; 4M4B; 4MQC; 4MQG; 4MQH; 4MQI; 4MQJ; 4MQK; 4N7N; 4N7O; 4N7P; 4N8T; 4NI0; 4NI1; 4ROL; 4ROM; 4WJG; 4X0I; 4X0L; 4XS0; 5E29; 5E6E; 5EE4; 6HBW
 12.5%


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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.