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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: DB13174
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
1 Experimental SmallMoleculeDrug DB13174 Rhein Thumb

3 known interactions (targets) of input drug (DB13174): Rhein
No. Gene UniProt ID Protein Name Pathway PDB
1 NR1H3 Q13133 Oxysterols receptor LXR-alpha hsa03320; hsa04931; hsa04932; hsa05160 1UHL; 3IPQ; 3IPS; 3IPU; 5AVI; 5AVL
2 NR1H2 P55055 Oxysterols receptor LXR-beta hsa04931 1P8D; 1PQ6; 1PQ9; 1PQC; 1UPV; 1UPW; 3KFC; 3L0E; 4DK7; 4DK8; 4NQA; 4RAK
3 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99

20 predicted interactions (targets) of input drug (DB13174): Rhein
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 CYP3A43 Q9HB55 Cytochrome P450 3A43 hsa05204 NA 24.3%
2 RXRB P28702 Retinoic acid receptor RXR-beta hsa03320; hsa04659; hsa04919; hsa04920; hsa04928; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 1H9U; 1UHL 21.9%
3 CYP2C9 P11712 Cytochrome P450 2C9 hsa00590; hsa00591; hsa00830; hsa00980; hsa00982; hsa01100; hsa04726; hsa05204 1OG2; 1OG5; 1R9O; 4NZ2 20.1%
4 CYP3A7 P24462 Cytochrome P450 3A7 NA NA 19.3%
5 AKR1C1 Q04828 Aldo-keto reductase family 1 member C1 hsa00140; hsa00980 1MRQ; 3C3U; 3GUG; 3NTY 19.1%
6 PRSS1 P07477 Trypsin-1 hsa04080; hsa04972; hsa04974; hsa05164 1FXY; 1TRN; 2RA3; 4WWY; 4WXV 18.6%
7 CYP3A5 P20815 Cytochrome P450 3A5 hsa00140; hsa00830; hsa00980; hsa00982; hsa01100; hsa05204 NA 18.0%
8 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 17.6%
9 ACHE P22303 Acetylcholinesterase hsa00564; hsa04725 1B41; 1F8U; 1PUV; 1PUW; 1VZJ; 2CLJ; 2X8B; 3LII; 4BDT; 4EY4; 4EY5; 4EY6; 4EY7; 4EY8; 4M0E; 4M0F; 4PQE 17.4%
10 CHEK1 O14757 Serine/threonine-protein kinase Chk1 hsa04110; hsa04115; hsa04218; hsa05166; hsa05170; hsa05203 16.9%
11 CYP2E1 P05181 Cytochrome P450 2E1 hsa00140; hsa00590; hsa00591; hsa00980; hsa00982; hsa00983; hsa01100; hsa04932; hsa05204 3E4E; 3E6I; 3GPH; 3KOH; 3LC4; 3T3Z 16.9%
12 PRSS2 P07478 Trypsin-2 hsa04080; hsa04972; hsa04974; hsa05164 NA 16.8%
13 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 16.4%
14 PLA2G2E Q9NZK7 Group IIE secretory phospholipase A2 hsa00564; hsa00565; hsa00590; hsa00591; hsa00592; hsa01100; hsa04014; hsa04270; hsa04972; hsa04975 NA 15.6%
15 HDAC8 Q9BY41 Histone deacetylase 8 hsa05034; hsa05165; hsa05203 15.4%
16 MAN2A1 Q16706 Alpha-mannosidase 2 hsa00510; hsa01100 NA 15.1%
17 EGFR P00533 Epidermal growth factor receptor hsa01521; hsa01522; hsa04010; hsa04012; hsa04014; hsa04015; hsa04020; hsa04066; hsa04068; hsa04072; hsa04144; hsa04151; hsa04510; hsa04520; hsa04540; hsa04630; hsa04810; hsa04912; hsa04915; hsa04921; hsa04926; hsa04928; hsa04934; hsa05120; hsa05160; hsa05163; hsa05165; hsa05200; hsa05205; hsa05206; hsa05210; hsa05212; hsa05213; hsa05214; hsa05215; hsa05218; hsa05219; hsa05223; hsa05224; hsa05225; hsa05226; hsa05230; hsa05231 14.9%
18 AURKA O14965 Aurora kinase A hsa04114; hsa04914 14.6%
19 SGK1 O00141 Serine/threonine-protein kinase Sgk1 hsa04068; hsa04150; hsa04151; hsa04960 2R5T; 3HDM; 3HDN 14.5%
20 NQO1 P15559 NAD(P)H dehydrogenase [quinone] 1 hsa00130; hsa05200; hsa05225; hsa05418 1D4A; 1DXO; 1GG5; 1H66; 1H69; 1KBO; 1KBQ; 1QBG; 2F1O; 3JSX; 4CET; 4CF6 14.4%


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.