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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: DB00982
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved SmallMoleculeDrug DB00982 Isotretinoin Thumb


1 known interactions (targets) of input drug (DB00982): Isotretinoin
No. Gene UniProt ID Protein Name Pathway PDB
1 RARA P10276 Retinoic acid receptor alpha hsa04659; hsa04915; hsa05200; hsa05202; hsa05221 1DKF; 1DSZ; 3A9E; 3KMR; 3KMZ; 4DQM


20 predicted interactions (targets) of input drug (DB00982): Isotretinoin
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 RARB P10826 Retinoic acid receptor beta hsa05200; hsa05222; hsa05223; hsa05226 1HRA; 1XAP; 4DM6; 4DM8; 4JYG; 4JYH; 4JYI 43.7%
2 RXRB P28702 Retinoic acid receptor RXR-beta hsa03320; hsa04659; hsa04919; hsa04920; hsa04928; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 1H9U; 1UHL 32.9%
3 RXRG P48443 Retinoic acid receptor RXR-gamma hsa03320; hsa04659; hsa04919; hsa04920; hsa04928; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 2GL8 31.2%
4 RXRA P19793 Retinoic acid receptor RXR-alpha hsa03320; hsa04151; hsa04659; hsa04919; hsa04920; hsa04928; hsa04932; hsa04976; hsa05160; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 29.2%
5 RARG P13631 Retinoic acid receptor gamma NA 1EXA; 1EXX; 1FCX; 1FCY; 1FCZ; 1FD0; 2LBD; 3LBD; 4LBD 27.8%
6 PPARG P37231 Peroxisome proliferator-activated receptor gamma hsa03320; hsa04152; hsa04211; hsa04380; hsa04714; hsa05016; hsa05200; hsa05202; hsa05216
1FM6; 1FM9; 1I7I; 1K74; 1KNU; 1NYX; 1PRG; 1RDT; 1WM0; 1ZEO; 1ZGY; 2ATH; 2F4B; 2FVJ; 2G0G; 2G0H; 2GTK; 2HFP; 2HWQ; 2HWR; 2I4J; 2I4P; 2I4Z; 2OM9; 2P4Y; 2POB; 2PRG; 2Q59; 2Q5P; 2Q5S; 2Q61; 2Q6R; 2Q6S; 2Q8S; 2QMV; 2VSR; 2VST; 2VV0; 2VV1; 2VV2; 2VV3; 2VV4; 2XKW; 2YFE; 2ZK0; 2ZK1; 2ZK2; 2ZK3; 2ZK4; 2ZK5; 2ZK6; 2ZNO; 2ZVT; 3ADS; 3ADT; 3ADU; 3ADV; 3ADW; 3ADX; 3AN3; 3AN4; 3B0Q; 3B0R; 3B1M; 3B3K; 3BC5; 3CDP; 3CDS; 3CS8; 3CWD; 3D6D; 3DZU; 3DZY; 3E00; 3ET0; 3ET3; 3FEJ; 3FUR; 3G9E; 3GBK; 3H0A; 3HO0; 3HOD; 3IA6; 3K8S; 3KMG; 3LMP; 3NOA; 3OSI; 3OSW; 3PBA; 3PO9; 3PRG; 3QT0; 3R5N; 3R8A; 3R8I; 3S9S; 3SZ1; 3T03; 3TY0; 3U9Q; 3V9T; 3V9V; 3V9Y; 3VJH; 3VJI; 3VN2; 3VSO; 3VSP; 3WJ4; 3WJ5; 3WMH; 3X1H; 3X1I; 4A4V; 4A4W; 4CI5; 4E4K; 4E4Q; 4EM9; 4EMA; 4F9M; 4FGY; 4HEE; 4JAZ; 4JL4; 4L96; 4L98; 4O8F; 4OJ4; 4PRG; 4PVU; 4PWL; 4R2U; 4R6S; 4XLD; 4XTA; 4XUM; 4Y29
 16.7%
7 CYP26C1 Q6V0L0 Cytochrome P450 26C1 hsa00830; hsa01100 NA 16.1%
8 PRKCA P17252 Protein kinase C alpha type hsa01521; hsa04010; hsa04012; hsa04014; hsa04015; hsa04020; hsa04066; hsa04070; hsa04071; hsa04072; hsa04150; hsa04151; hsa04261; hsa04270; hsa04310; hsa04360; hsa04370; hsa04510; hsa04540; hsa04650; hsa04664; hsa04666; hsa04670; hsa04713; hsa04720; hsa04723; hsa04724; hsa04725; hsa04726; hsa04727; hsa04728; hsa04730; hsa04750; hsa04911; hsa04912; hsa04916; hsa04918; hsa04919; hsa04921; hsa04925; hsa04926; hsa04928; hsa04933; hsa04960; hsa04961; hsa04970; hsa04971; hsa04972; hsa05031; hsa05032; hsa05110; hsa05130; hsa05143; hsa05146; hsa05161; hsa05163; hsa05164; hsa05170; hsa05200; hsa05205; hsa05206; hsa05214; hsa05223; hsa05225; hsa05231 2ELI; 3IW4; 4DNL; 4RA4 15.9%
9 RBP1 P09455 Retinol-binding protein 1 NA NA 14.9%
10 GSK3B P49841 Glycogen synthase kinase-3 beta hsa01521; hsa04012; hsa04062; hsa04110; hsa04150; hsa04151; hsa04310; hsa04340; hsa04360; hsa04390; hsa04510; hsa04550; hsa04657; hsa04660; hsa04662; hsa04722; hsa04728; hsa04910; hsa04916; hsa04917; hsa04919; hsa04931; hsa04932; hsa04934; hsa05010; hsa05160; hsa05162; hsa05163; hsa05164; hsa05165; hsa05166; hsa05167; hsa05169; hsa05200; hsa05210; hsa05213; hsa05215; hsa05217; hsa05224; hsa05225; hsa05226 14.4%
11 AMY2A P04746 Pancreatic alpha-amylase hsa00500; hsa01100; hsa04972; hsa04973 13.6%
12 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99 13.2%
13 THRB P10828 Thyroid hormone receptor beta hsa04080; hsa04919 1BSX; 1N46; 1NAX; 1NQ0; 1NQ1; 1NQ2; 1NUO; 1Q4X; 1R6G; 1XZX; 1Y0X; 2J4A; 2NLL; 2PIN; 3D57; 3GWS; 3IMY; 3JZC; 4ZO1 13.1%
14 CSNK2A1 P68400 Casein kinase II subunit alpha hsa03008; hsa04064; hsa04137; hsa04310; hsa04520; hsa05162; hsa05168; hsa05169 13.0%
15 HBA1 P69905 Hemoglobin subunit alpha NA
1A00; 1A01; 1A0U; 1A0Z; 1A3N; 1A3O; 1A9W; 1ABW; 1ABY; 1AJ9; 1B86; 1BAB; 1BBB; 1BIJ; 1BUW; 1BZ0; 1BZ1; 1BZZ; 1C7B; 1C7C; 1C7D; 1CLS; 1CMY; 1COH; 1DKE; 1DXT; 1DXU; 1DXV; 1FDH; 1FN3; 1G9V; 1GBU; 1GBV; 1GLI; 1GZX; 1HAB; 1HAC; 1HBA; 1HBB; 1HBS; 1HCO; 1HDB; 1HGA; 1HGB; 1HGC; 1HHO; 1IRD; 1J3Y; 1J3Z; 1J40; 1J41; 1J7S; 1J7W; 1J7Y; 1JY7; 1K0Y; 1K1K; 1KD2; 1LFL; 1LFQ; 1LFT; 1LFV; 1LFY; 1LFZ; 1LJW; 1M9P; 1MKO; 1NEJ; 1NIH; 1NQP; 1O1I; 1O1J; 1O1K; 1O1L; 1O1M; 1O1N; 1O1O; 1O1P; 1QI8; 1QSH; 1QSI; 1QXD; 1QXE; 1R1X; 1R1Y; 1RPS; 1RQ3; 1RQ4; 1RQA; 1RVW; 1SDK; 1SDL; 1SHR; 1SI4; 1THB; 1UIW; 1VWT; 1XXT; 1XY0; 1XYE; 1XZ2; 1XZ4; 1XZ5; 1XZ7; 1XZU; 1XZV; 1Y01; 1Y09; 1Y0A; 1Y0C; 1Y0D; 1Y0T; 1Y0W; 1Y22; 1Y2Z; 1Y31; 1Y35; 1Y45; 1Y46; 1Y4B; 1Y4F; 1Y4G; 1Y4P; 1Y4Q; 1Y4R; 1Y4V; 1Y5F; 1Y5J; 1Y5K; 1Y7C; 1Y7D; 1Y7G; 1Y7Z; 1Y83; 1Y85; 1Y8W; 1YDZ; 1YE0; 1YE1; 1YE2; 1YEN; 1YEO; 1YEQ; 1YEU; 1YEV; 1YFF; 1YG5; 1YGD; 1YGF; 1YH9; 1YHE; 1YHR; 1YIE; 1YIH; 1YVQ; 1YVT; 1YZI; 1Z8U; 2D5Z; 2D60; 2DN1; 2DN2; 2DN3; 2DXM; 2H35; 2HBC; 2HBD; 2HBE; 2HBF; 2HBS; 2HCO; 2HHB; 2HHD; 2HHE; 2M6Z; 2W6V; 2W72; 2YRS; 3B75; 3D17; 3D7O; 3DUT; 3HHB; 3HXN; 3IA3; 3IC0; 3IC2; 3KMF; 3NL7; 3NMM; 3ODQ; 3ONZ; 3OO4; 3OO5; 3OVU; 3P5Q; 3QJB; 3QJC; 3QJD; 3QJE; 3R5I; 3S48; 3S65; 3S66; 3SZK; 3WCP; 3WHM; 4FC3; 4HHB; 4IJ2; 4L7Y; 4M4A; 4M4B; 4MQC; 4MQG; 4MQH; 4MQI; 4MQJ; 4MQK; 4N7N; 4N7O; 4N7P; 4N8T; 4NI0; 4NI1; 4ROL; 4ROM; 4WJG; 4X0I; 4X0L; 4XS0; 5E29; 5E6E; 5EE4; 6HBW
 12.9%
16 PDE5A O76074 cGMP-specific 3',5'-cyclic phosphodiesterase hsa00230; hsa04022 12.8%
17 THRA P10827 Thyroid hormone receptor alpha hsa04080; hsa04919 1NAV; 2H77; 2H79; 3HZF; 3ILZ; 3JZB; 4LNW; 4LNX 12.7%
18 PDK4 Q16654 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial NA 2E0A; 2ZDX; 2ZDY; 2ZKJ; 3D2R 12.7%
19 TF P02787 Serotransferrin hsa04066; hsa04216; hsa04978 12.3%
20 JUN P05412 Transcription factor AP-1 hsa01522; hsa04010; hsa04012; hsa04024; hsa04137; hsa04210; hsa04310; hsa04380; hsa04510; hsa04530; hsa04620; hsa04621; hsa04625; hsa04657; hsa04658; hsa04659; hsa04660; hsa04662; hsa04668; hsa04722; hsa04912; hsa04915; hsa04921; hsa04926; hsa04932; hsa04933; hsa05030; hsa05031; hsa05120; hsa05132; hsa05133; hsa05140; hsa05142; hsa05161; hsa05164; hsa05166; hsa05167; hsa05168; hsa05169; hsa05170; hsa05200; hsa05203; hsa05210; hsa05211; hsa05224; hsa05231; hsa05321; hsa05323; hsa05418 1A02; 1FOS; 1JNM; 1JUN; 1S9K; 1T2K 12.3%


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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.