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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: DB01645
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
1 Investigational SmallMoleculeDrug DB01645 Genistein Thumb

13 known interactions (targets) of input drug (DB01645): Genistein
No. Gene UniProt ID Protein Name Pathway PDB
1 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224
2 NCOA1 Q15788 Nuclear receptor coactivator 1 hsa04915; hsa04919; hsa05200; hsa05224
3 GPER1 Q99527 G-protein coupled estrogen receptor 1 hsa01522; hsa04915 NA
4 ESRRA P11474 Steroid hormone receptor ERR1 NA 1XB7; 2PJL; 3D24; 3K6P
5 TOP2A P11388 DNA topoisomerase 2-alpha hsa01524 1LWZ; 1ZXM; 1ZXN; 4FM9; 4R1F
6 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW
7 CYP1B1 Q16678 Cytochrome P450 1B1 hsa00140; hsa00380; hsa00980; hsa04913; hsa05204; hsa05206 3PM0
8 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224
9 PTK2B Q14289 Protein-tyrosine kinase 2-beta hsa04020; hsa04062; hsa04072; hsa04650; hsa04670; hsa04912; hsa05161; hsa05163; hsa05170 2FO6; 2LK4; 3CC6; 3ET7; 3FZO; 3FZP; 3FZR; 3FZS; 3FZT; 3GM1; 3GM2; 3GM3; 3H3C; 3U3F; 4EKU; 4H1J; 4H1M; 4R32
10 AKT1 P31749 RAC-alpha serine/threonine-protein kinase hsa01521; hsa01522; hsa01524; hsa04010; hsa04012; hsa04014; hsa04015; hsa04022; hsa04024; hsa04062; hsa04066; hsa04068; hsa04071; hsa04072; hsa04140; hsa04150; hsa04151; hsa04152; hsa04210; hsa04211; hsa04213; hsa04218; hsa04261; hsa04370; hsa04371; hsa04380; hsa04510; hsa04550; hsa04611; hsa04620; hsa04625; hsa04630; hsa04660; hsa04662; hsa04664; hsa04666; hsa04668; hsa04722; hsa04725; hsa04728; hsa04910; hsa04914; hsa04915; hsa04917; hsa04919; hsa04920; hsa04922; hsa04923; hsa04926; hsa04931; hsa04932; hsa04933; hsa04973; hsa05142; hsa05145; hsa05152; hsa05160; hsa05161; hsa05162; hsa05163; hsa05164; hsa05165; hsa05166; hsa05167; hsa05169; hsa05170; hsa05200; hsa05205; hsa05210; hsa05211; hsa05212; hsa05213; hsa05214; hsa05215; hsa05218; hsa05220; hsa05221; hsa05222; hsa05223; hsa05224; hsa05225; hsa05226; hsa05230; hsa05231; hsa05418
11 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA
12 ESRRB O95718 Steroid hormone receptor ERR2 hsa04550 1LO1
13 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919

20 predicted interactions (targets) of input drug (DB01645): Genistein
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC 61.6%
2 HSD17B2 P37059 Estradiol 17-beta-dehydrogenase 2 hsa00140; hsa01100; hsa04913 NA 39.4%
3 CYP19A1 P11511 Aromatase hsa00140; hsa01100; hsa04913 1TQA; 3EQM; 3S79; 3S7S; 4GL5; 4GL7; 4KQ8 37.3%
4 MT-ATP6 P00846 ATP synthase subunit a hsa00190; hsa01100; hsa04714; hsa05010; hsa05012; hsa05016 NA 34.7%
5 BECN1 Q14457 Beclin-1 hsa04136; hsa04137; hsa04140; hsa04215; hsa04371; hsa05167 2P1L; 2PON; 3DVU; 4DDP; 4MI8; 5EFM; 5HHE 33.0%
6 COMT P21964 Catechol O-methyltransferase hsa00140; hsa00350; hsa01100; hsa04728 3A7E; 3BWM; 3BWY; 4PYI; 4PYJ; 4PYK; 4XUC; 4XUD; 4XUE 30.7%
7 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 30.5%
8 CTSS P25774 Cathepsin S hsa04142; hsa04145; hsa04210; hsa04612; hsa05152 27.7%
9 CHRNA4 P43681 Neuronal acetylcholine receptor subunit alpha-4 hsa04080; hsa04725; hsa05033 2GVT; 2LLY 27.4%
10 TFF1 P04155 Trefoil factor 1 hsa04915 1HI7; 1PS2 25.6%
11 TOP2B Q02880 DNA topoisomerase 2-beta hsa01524 3QX3; 4G0U; 4G0V; 4G0W; 4J3N 25.6%
12 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 25.3%
13 SLC6A2 P23975 Sodium-dependent noradrenaline transporter NA NA 24.6%
14 NR3C1 P04150 Glucocorticoid receptor hsa04080 1M2Z; 1NHZ; 1P93; 3BQD; 3CLD; 3E7C; 3H52; 3K22; 3K23; 4CSJ; 4HN5; 4HN6; 4LSJ; 4MDD; 4P6W; 4P6X 23.1%
15 SCN5A Q14524 Sodium channel protein type 5 subunit alpha hsa04261 2KBI; 2L53; 4DCK; 4DJC; 4JQ0; 4OVN 22.5%
16 SIGMAR1 Q99720 Sigma non-opioid intracellular receptor 1 NA NA 22.3%
17 ADH1C P00326 Alcohol dehydrogenase 1C hsa00010; hsa00071; hsa00350; hsa00830; hsa00980; hsa00982; hsa01100; hsa05204 1DDA; 1HT0; 1U3W 22.0%
18 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 21.5%
19 PTGS1 P23219 Prostaglandin G/H synthase 1 hsa00590; hsa01100; hsa04611; hsa04726; hsa04923 NA 21.2%
20 SRD5A2 P31213 3-oxo-5-alpha-steroid 4-dehydrogenase 2 hsa00140; hsa05215 NA 20.9%


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.


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.