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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: DB07702
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB07702 (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL Thumb


2 known interactions (targets) of input drug (DB07702): (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL
No. Gene UniProt ID Protein Name Pathway PDB
1 NCOA5 Q9HCD5 Nuclear receptor coactivator 5 NA 1V95; 2J7X; 2J7Y
2 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224


20 predicted interactions (targets) of input drug (DB07702): (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 30.1%
2 NCOA1 Q15788 Nuclear receptor coactivator 1 hsa04915; hsa04919; hsa05200; hsa05224 28.2%
3 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224 24.8%
4 EPCAM P16422 Epithelial cell adhesion molecule NA 4MZV 24.5%
5 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 20.9%
6 PRSS3 P35030 Trypsin-3 hsa04080; hsa04972; hsa04974; hsa05164 1H4W; 2R9P; 3L33; 3L3T; 3P92; 3P95; 4DG4; 4U30; 4U32 19.6%
7 EGFR P00533 Epidermal growth factor receptor hsa01521; hsa01522; hsa04010; hsa04012; hsa04014; hsa04015; hsa04020; hsa04066; hsa04068; hsa04072; hsa04144; hsa04151; hsa04510; hsa04520; hsa04540; hsa04630; hsa04810; hsa04912; hsa04915; hsa04921; hsa04926; hsa04928; hsa04934; hsa05120; hsa05160; hsa05163; hsa05165; hsa05200; hsa05205; hsa05206; hsa05210; hsa05212; hsa05213; hsa05214; hsa05215; hsa05218; hsa05219; hsa05223; hsa05224; hsa05225; hsa05226; hsa05230; hsa05231 18.9%
8 NQO1 P15559 NAD(P)H dehydrogenase [quinone] 1 hsa00130; hsa05200; hsa05225; hsa05418 1D4A; 1DXO; 1GG5; 1H66; 1H69; 1KBO; 1KBQ; 1QBG; 2F1O; 3JSX; 4CET; 4CF6 18.0%
9 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC 17.9%
10 MS4A1 P11836 B-lymphocyte antigen CD20 hsa04640 1S8B; 2OSL; 3BKY; 3PP4 17.3%
11 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 16.6%
12 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 16.0%
13 SERPINA1 P01009 Alpha-1-antitrypsin hsa04610 15.9%
14 HDAC1 Q13547 Histone deacetylase 1 hsa04110; hsa04213; hsa04330; hsa04919; hsa05016; hsa05031; hsa05034; hsa05165; hsa05169; hsa05200; hsa05202; hsa05203; hsa05206; hsa05220 1TYI; 4BKX 15.7%
15 PRSS2 P07478 Trypsin-2 hsa04080; hsa04972; hsa04974; hsa05164 NA 15.2%
16 KCNQ2 O43526 Potassium voltage-gated channel subfamily KQT member 2 hsa04725 NA 15.2%
17 INSR P06213 Insulin receptor hsa04010; hsa04014; hsa04015; hsa04022; hsa04066; hsa04068; hsa04072; hsa04150; hsa04151; hsa04152; hsa04211; hsa04213; hsa04520; hsa04910; hsa04913; hsa04923; hsa04930; hsa04931; hsa04932; hsa04960 15.1%
18 HDAC8 Q9BY41 Histone deacetylase 8 hsa05034; hsa05165; hsa05203 14.8%
19 GPER1 Q99527 G-protein coupled estrogen receptor 1 hsa01522; hsa04915 NA 14.6%
20 PPARA Q07869 Peroxisome proliferator-activated receptor alpha hsa03320; hsa04024; hsa04920; hsa04922; hsa04931; hsa04932; hsa05160 1I7G; 1K7L; 1KKQ; 2NPA; 2P54; 2REW; 2ZNN; 3ET1; 3FEI; 3G8I; 3KDT; 3KDU; 3SP6; 3VI8; 4BCR; 4CI4 14.6%


  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.