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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: DB09317
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved SmallMoleculeDrug DB09317 Synthetic Conjugated Estrogens, A Thumb


1 known interactions (targets) of input drug (DB09317): Synthetic Conjugated Estrogens, A
No. Gene UniProt ID Protein Name Pathway PDB
1 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224


20 predicted interactions (targets) of input drug (DB09317): Synthetic Conjugated Estrogens, A
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 41.0%
2 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224 38.5%
3 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 25.1%
4 PGR P06401 Progesterone receptor hsa04114; hsa04914; hsa04915; hsa05224 1A28; 1E3K; 1SQN; 1SR7; 1ZUC; 2C7A; 2OVH; 2OVM; 2W8Y; 3D90; 3G8O; 3HQ5; 3KBA; 3ZR7; 3ZRA; 3ZRB; 4A2J; 4APU; 4OAR 23.1%
5 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 17.3%
6 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 15.5%
7 PDE10A Q9Y233 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A hsa00230; hsa05032 15.1%
8 TFF1 P04155 Trefoil factor 1 hsa04915 1HI7; 1PS2 12.7%
9 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 12.6%
10 CHRNA2 Q15822 Neuronal acetylcholine receptor subunit alpha-2 hsa04080 NA 12.5%
11 ADA P00813 Adenosine deaminase hsa00230; hsa01100; hsa05340 1M7M; 3IAR 12.5%
12 HSP90B1 P14625 Endoplasmin hsa04141; hsa04151; hsa04657; hsa04915; hsa04918; hsa05200; hsa05215; hsa05418 4NH9 12.4%
13 COMT P21964 Catechol O-methyltransferase hsa00140; hsa00350; hsa01100; hsa04728 3A7E; 3BWM; 3BWY; 4PYI; 4PYJ; 4PYK; 4XUC; 4XUD; 4XUE 12.4%
14 ATP5C1 P36542 ATP synthase subunit gamma, mitochondrial hsa00190; hsa01100; hsa04714; hsa05010; hsa05012; hsa05016 NA 12.1%
15 CACNA1A O00555 Voltage-dependent P/Q-type calcium channel subunit alpha-1A hsa04010; hsa04020; hsa04721; hsa04723; hsa04724; hsa04725; hsa04726; hsa04727; hsa04728; hsa04730; hsa04742; hsa04930; hsa05032; hsa05033 3BXK 12.0%
16 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 11.8%
17 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE 11.6%
18 MMP3 P08254 Stromelysin-1 hsa04657; hsa04668; hsa05202; hsa05215; hsa05323 11.1%
19 CHRNA4 P43681 Neuronal acetylcholine receptor subunit alpha-4 hsa04080; hsa04725; hsa05033 2GVT; 2LLY 11.0%
20 CHRM1 P11229 Muscarinic acetylcholine receptor M1 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 NA 10.7%


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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.