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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: DB12450
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Investigational SmallMoleculeDrug DB12450 Propyl Gallate Thumb


1 known interactions (targets) of input drug (DB12450): Propyl Gallate
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 (DB12450): Propyl Gallate
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224 45.0%
2 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 34.8%
3 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 34.7%
4 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 24.4%
5 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 23.7%
6 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC 20.0%
7 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 18.4%
8 OPRK1 P41145 Kappa-type opioid receptor hsa04080 2A0D; 2IQN; 4DJH 16.7%
9 NR3C2 P08235 Mineralocorticoid receptor hsa04960 1Y9R; 1YA3; 2A3I; 2AA2; 2AA5; 2AA6; 2AA7; 2AAX; 2AB2; 2ABI; 2OAX; 3VHU; 3VHV; 3WFF; 3WFG; 4PF3; 4TNT 13.6%
10 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 13.5%
11 MT-ATP6 P00846 ATP synthase subunit a hsa00190; hsa01100; hsa04714; hsa05010; hsa05012; hsa05016 NA 13.5%
12 MTNR1A P48039 Melatonin receptor type 1A hsa04080; hsa04713 NA 13.1%
13 TFF1 P04155 Trefoil factor 1 hsa04915 1HI7; 1PS2 12.8%
14 GNRHR P30968 Gonadotropin-releasing hormone receptor hsa04080; hsa04912 NA 12.7%
15 CES1 P23141 Liver carboxylesterase 1 hsa00983; hsa01100 1MX1; 1MX5; 1MX9; 1YA4; 1YA8; 1YAH; 1YAJ; 2DQY; 2DQZ; 2DR0; 2H7C; 2HRQ; 2HRR; 3K9B; 4AB1 12.4%
16 BECN1 Q14457 Beclin-1 hsa04136; hsa04137; hsa04140; hsa04215; hsa04371; hsa05167 2P1L; 2PON; 3DVU; 4DDP; 4MI8; 5EFM; 5HHE 12.3%
17 PDCD6 O75340 Programmed cell death protein 6 NA 2ZN8; 2ZN9; 2ZND; 2ZNE; 2ZRS; 2ZRT; 3AAJ; 3AAK; 3WXA 12.3%
18 CYP19A1 P11511 Aromatase hsa00140; hsa01100; hsa04913 1TQA; 3EQM; 3S79; 3S7S; 4GL5; 4GL7; 4KQ8 12.2%
19 ESRRA P11474 Steroid hormone receptor ERR1 NA 1XB7; 2PJL; 3D24; 3K6P 12.1%
20 AKR1C1 Q04828 Aldo-keto reductase family 1 member C1 hsa00140; hsa00980 1MRQ; 3C3U; 3GUG; 3NTY 12.1%


  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.