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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: DB11674
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Investigational SmallMoleculeDrug DB11674 Equol Thumb


2 known interactions (targets) of input drug (DB11674): Equol
No. Gene UniProt ID Protein Name Pathway PDB
1 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW
2 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224


20 predicted interactions (targets) of input drug (DB11674): Equol
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224 65.7%
2 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 34.5%
3 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 33.3%
4 NCOA1 Q15788 Nuclear receptor coactivator 1 hsa04915; hsa04919; hsa05200; hsa05224 31.7%
5 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 29.8%
6 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC 28.0%
7 ESRRA P11474 Steroid hormone receptor ERR1 NA 1XB7; 2PJL; 3D24; 3K6P 24.1%
8 GPER1 Q99527 G-protein coupled estrogen receptor 1 hsa01522; hsa04915 NA 22.1%
9 TFF1 P04155 Trefoil factor 1 hsa04915 1HI7; 1PS2 20.5%
10 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 20.4%
11 CYP1B1 Q16678 Cytochrome P450 1B1 hsa00140; hsa00380; hsa00980; hsa04913; hsa05204; hsa05206 3PM0 19.2%
12 SRD5A1 P18405 3-oxo-5-alpha-steroid 4-dehydrogenase 1 hsa00140 NA 18.9%
13 MT-ATP6 P00846 ATP synthase subunit a hsa00190; hsa01100; hsa04714; hsa05010; hsa05012; hsa05016 NA 17.8%
14 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99 17.1%
15 HSD17B2 P37059 Estradiol 17-beta-dehydrogenase 2 hsa00140; hsa01100; hsa04913 NA 16.1%
16 BECN1 Q14457 Beclin-1 hsa04136; hsa04137; hsa04140; hsa04215; hsa04371; hsa05167 2P1L; 2PON; 3DVU; 4DDP; 4MI8; 5EFM; 5HHE 15.7%
17 DPP4 P27487 Dipeptidyl peptidase 4 hsa04974 15.6%
18 CYP19A1 P11511 Aromatase hsa00140; hsa01100; hsa04913 1TQA; 3EQM; 3S79; 3S7S; 4GL5; 4GL7; 4KQ8 15.3%
19 MAP2 P11137 Microtubule-associated protein 2 NA NA 15.1%
20 HDAC1 Q13547 Histone deacetylase 1 hsa04110; hsa04213; hsa04330; hsa04919; hsa05016; hsa05031; hsa05034; hsa05165; hsa05169; hsa05200; hsa05202; hsa05203; hsa05206; hsa05220 1TYI; 4BKX 14.9%


  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.