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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: DB11619
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved SmallMoleculeDrug DB11619 Gestrinone Thumb


6 known interactions (targets) of input drug (DB11619): Gestrinone
No. Gene UniProt ID Protein Name Pathway PDB
1 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224
2 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
3 GNRHR P30968 Gonadotropin-releasing hormone receptor hsa04080; hsa04912 NA
4 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215
5 NR3C1 P04150 Glucocorticoid receptor hsa04080 1M2Z; 1NHZ; 1P93; 3BQD; 3CLD; 3E7C; 3H52; 3K22; 3K23; 4CSJ; 4HN5; 4HN6; 4LSJ; 4MDD; 4P6W; 4P6X
6 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW


20 predicted interactions (targets) of input drug (DB11619): Gestrinone
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224 52.8%
2 NR3C2 P08235 Mineralocorticoid receptor hsa04960 1Y9R; 1YA3; 2A3I; 2AA2; 2AA5; 2AA6; 2AA7; 2AAX; 2AB2; 2ABI; 2OAX; 3VHU; 3VHV; 3WFF; 3WFG; 4PF3; 4TNT 43.8%
3 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 43.4%
4 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 42.7%
5 SRD5A1 P18405 3-oxo-5-alpha-steroid 4-dehydrogenase 1 hsa00140 NA 33.1%
6 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC 26.8%
7 SCN5A Q14524 Sodium channel protein type 5 subunit alpha hsa04261 2KBI; 2L53; 4DCK; 4DJC; 4JQ0; 4OVN 24.6%
8 GPER1 Q99527 G-protein coupled estrogen receptor 1 hsa01522; hsa04915 NA 22.3%
9 LHCGR P22888 Lutropin-choriogonadotropic hormone receptor hsa04020; hsa04080; hsa04913; hsa04917 1LUT; 1XUL 22.2%
10 CYP1B1 Q16678 Cytochrome P450 1B1 hsa00140; hsa00380; hsa00980; hsa04913; hsa05204; hsa05206 3PM0 21.1%
11 GNRHR2 Q96P88 Putative gonadotropin-releasing hormone II receptor NA NA 20.9%
12 AHR P35869 Aryl hydrocarbon receptor hsa04659; hsa04934 NA 20.4%
13 SLC6A4 P31645 Sodium-dependent serotonin transporter hsa04726 NA 20.2%
14 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 19.5%
15 HSD17B2 P37059 Estradiol 17-beta-dehydrogenase 2 hsa00140; hsa01100; hsa04913 NA 19.3%
16 MT-ATP6 P00846 ATP synthase subunit a hsa00190; hsa01100; hsa04714; hsa05010; hsa05012; hsa05016 NA 19.0%
17 KLK3 P07288 Prostate-specific antigen hsa05200; hsa05215 1PFA; 2PSA; 2ZCH; 2ZCK; 2ZCL; 3QUM 18.9%
18 SLC6A2 P23975 Sodium-dependent noradrenaline transporter NA NA 18.8%
19 MMP8 P22894 Neutrophil collagenase NA 18.6%
20 BECN1 Q14457 Beclin-1 hsa04136; hsa04137; hsa04140; hsa04215; hsa04371; hsa05167 2P1L; 2PON; 3DVU; 4DDP; 4MI8; 5EFM; 5HHE 17.5%


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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.