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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: DB08737
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB08737 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL Thumb


1 known interactions (targets) of input drug (DB08737): (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
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 (DB08737): (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224 45.5%
2 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 43.8%
3 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 35.1%
4 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 32.9%
5 NR3C2 P08235 Mineralocorticoid receptor hsa04960 1Y9R; 1YA3; 2A3I; 2AA2; 2AA5; 2AA6; 2AA7; 2AAX; 2AB2; 2ABI; 2OAX; 3VHU; 3VHV; 3WFF; 3WFG; 4PF3; 4TNT 19.2%
6 HSD17B1 P14061 Estradiol 17-beta-dehydrogenase 1 hsa00140; hsa01100; hsa04913 17.0%
7 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 15.6%
8 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 14.4%
9 NCOA1 Q15788 Nuclear receptor coactivator 1 hsa04915; hsa04919; hsa05200; hsa05224 14.2%
10 HSD17B2 P37059 Estradiol 17-beta-dehydrogenase 2 hsa00140; hsa01100; hsa04913 NA 13.8%
11 C1QA P02745 Complement C1q subcomponent subunit A hsa04610; hsa05020; hsa05133; hsa05142; hsa05150; hsa05322 1PK6; 2JG8; 2JG9; 2WNU; 2WNV 13.8%
12 TLR4 O00206 Toll-like receptor 4 hsa04064; hsa04066; hsa04145; hsa04151; hsa04217; hsa04620; hsa04621; hsa05130; hsa05132; hsa05133; hsa05134; hsa05140; hsa05142; hsa05144; hsa05145; hsa05146; hsa05152; hsa05161; hsa05162; hsa05164; hsa05170; hsa05205; hsa05321; hsa05323 2Z62; 2Z63; 2Z65; 2Z66; 3FXI; 3UL7; 3UL8; 3UL9; 3ULA; 4G8A 13.7%
13 C1R P00736 Complement C1r subcomponent hsa04145; hsa04610; hsa05133; hsa05150; hsa05322 1APQ; 1GPZ; 1MD7; 1MD8; 2QY0 13.7%
14 RHO P08100 Rhodopsin hsa04744 4ZWJ 13.5%
15 VEGFA P15692 Vascular endothelial growth factor A hsa01521; hsa04010; hsa04014; hsa04015; hsa04066; hsa04151; hsa04370; hsa04510; hsa04926; hsa04933; hsa05163; hsa05165; hsa05167; hsa05200; hsa05205; hsa05206; hsa05211; hsa05212; hsa05219; hsa05323; hsa05418 13.5%
16 C1S P09871 Complement C1s subcomponent hsa04610; hsa05133; hsa05150; hsa05322 1ELV; 1NZI; 4J1Y; 4LMF; 4LOR; 4LOS; 4LOT 12.9%
17 C1QC P02747 Complement C1q subcomponent subunit C hsa04610; hsa05020; hsa05133; hsa05142; hsa05150; hsa05322 1PK6; 2JG8; 2JG9; 2WNU; 2WNV 12.2%
18 FCGR2C P31995 Low affinity immunoglobulin gamma Fc region receptor II-c hsa04145; hsa04380; hsa05140; hsa05150; hsa05152 3WJL 12.0%
19 MMP8 P22894 Neutrophil collagenase NA 11.9%
20 C1QB P02746 Complement C1q subcomponent subunit B hsa04610; hsa05020; hsa05133; hsa05142; hsa05150; hsa05322 1PK6; 2JG8; 2JG9; 2WNU; 2WNV 11.9%


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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.