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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: DB00244
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved SmallMoleculeDrug DB00244 Mesalazine Thumb


7 known interactions (targets) of input drug (DB00244): Mesalazine
No. Gene UniProt ID Protein Name Pathway PDB
1 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99
2 IKBKB O14920 Inhibitor of nuclear factor kappa-B kinase subunit beta hsa01523; hsa04010; hsa04014; hsa04062; hsa04064; hsa04068; hsa04150; hsa04151; hsa04210; hsa04380; hsa04620; hsa04621; hsa04622; hsa04623; hsa04625; hsa04657; hsa04658; hsa04659; hsa04660; hsa04662; hsa04668; hsa04722; hsa04910; hsa04920; hsa04930; hsa04931; hsa04932; hsa05120; hsa05131; hsa05142; hsa05145; hsa05160; hsa05161; hsa05163; hsa05164; hsa05165; hsa05166; hsa05167; hsa05168; hsa05169; hsa05170; hsa05200; hsa05206; hsa05212; hsa05215; hsa05220; hsa05221; hsa05222; hsa05418 3BRT; 3BRV; 4E3C; 4KIK
3 MPO P05164 Myeloperoxidase hsa00983; hsa04145; hsa05202; hsa05221 1CXP; 1D2V; 1D5L; 1D7W; 1DNU; 1DNW; 1MHL; 1MYP; 3F9P; 3ZS0; 3ZS1; 4C1M; 4DL1; 4EJX; 5FIW
4 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
5 PTGS1 P23219 Prostaglandin G/H synthase 1 hsa00590; hsa01100; hsa04611; hsa04726; hsa04923 NA
6 PTGS2 P35354 Prostaglandin G/H synthase 2 hsa00590; hsa01100; hsa04064; hsa04370; hsa04625; hsa04657; hsa04668; hsa04723; hsa04726; hsa04913; hsa04921; hsa04923; hsa05140; hsa05163; hsa05165; hsa05167; hsa05200; hsa05204; hsa05206; hsa05222 1V0X
7 CHUK O15111 Inhibitor of nuclear factor kappa-B kinase subunit alpha hsa01523; hsa04010; hsa04014; hsa04062; hsa04064; hsa04068; hsa04150; hsa04151; hsa04210; hsa04380; hsa04620; hsa04621; hsa04622; hsa04623; hsa04625; hsa04657; hsa04658; hsa04659; hsa04660; hsa04662; hsa04668; hsa04920; hsa05120; hsa05131; hsa05142; hsa05145; hsa05160; hsa05161; hsa05162; hsa05163; hsa05165; hsa05166; hsa05167; hsa05168; hsa05169; hsa05170; hsa05200; hsa05212; hsa05215; hsa05220; hsa05221; hsa05222; hsa05418 3BRT


20 predicted interactions (targets) of input drug (DB00244): Mesalazine
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 PPARA Q07869 Peroxisome proliferator-activated receptor alpha hsa03320; hsa04024; hsa04920; hsa04922; hsa04931; hsa04932; hsa05160 1I7G; 1K7L; 1KKQ; 2NPA; 2P54; 2REW; 2ZNN; 3ET1; 3FEI; 3G8I; 3KDT; 3KDU; 3SP6; 3VI8; 4BCR; 4CI4 46.0%
2 PPARD Q03181 Peroxisome proliferator-activated receptor delta hsa03320; hsa04310; hsa05200; hsa05221 30.4%
3 GSTP1 P09211 Glutathione S-transferase P hsa00480; hsa00980; hsa00982; hsa00983; hsa01524; hsa05200; hsa05204; hsa05215; hsa05225; hsa05418 29.9%
4 SLC7A11 Q9UPY5 Cystine/glutamate transporter hsa04216 NA 28.8%
5 PLA2G2A P14555 Phospholipase A2, membrane associated hsa00564; hsa00565; hsa00590; hsa00591; hsa00592; hsa01100; hsa04014; hsa04270; hsa04972; hsa04975 1AYP; 1BBC; 1DB4; 1DB5; 1DCY; 1J1A; 1KQU; 1KVO; 1N28; 1N29; 1POD; 1POE; 2GNY; 3U8B; 3U8D; 3U8H; 3U8I 27.8%
6 NFKB1 P19838 Nuclear factor NF-kappa-B p105 subunit hsa01523; hsa04010; hsa04014; hsa04024; hsa04062; hsa04064; hsa04066; hsa04071; hsa04151; hsa04210; hsa04211; hsa04218; hsa04380; hsa04620; hsa04621; hsa04622; hsa04623; hsa04625; hsa04657; hsa04658; hsa04659; hsa04660; hsa04662; hsa04668; hsa04722; hsa04917; hsa04920; hsa04926; hsa04931; hsa04932; hsa04933; hsa05030; hsa05120; hsa05131; hsa05132; hsa05133; hsa05134; hsa05140; hsa05142; hsa05145; hsa05146; hsa05152; hsa05160; hsa05161; hsa05162; hsa05163; hsa05164; hsa05165; hsa05166; hsa05167; hsa05168; hsa05169; hsa05170; hsa05200; hsa05202; hsa05203; hsa05206; hsa05212; hsa05215; hsa05220; hsa05221; hsa05222; hsa05321; hsa05418 1MDI; 1MDJ; 1MDK; 1NFI; 1SVC; 2DBF; 2O61; 3GUT 25.7%
7 ODC1 P11926 Ornithine decarboxylase hsa00330; hsa00480; hsa01100 1D7K; 2ON3; 2OO0; 4ZGY 24.7%
8 NOS2 P35228 Nitric oxide synthase, inducible hsa00220; hsa00330; hsa01100; hsa04020; hsa04066; hsa04146; hsa04371; hsa04926; hsa05132; hsa05133; hsa05140; hsa05142; hsa05145; hsa05146; hsa05152; hsa05200; hsa05222 1NSI; 2LL6; 2NSI; 3E7G; 3EJ8; 3HR4; 4CX7; 4NOS 24.6%
9 ACAT1 P24752 Acetyl-CoA acetyltransferase, mitochondrial hsa00071; hsa00072; hsa00280; hsa00310; hsa00380; hsa00620; hsa00630; hsa00640; hsa00650; hsa00900; hsa01100; hsa01200; hsa01212 2F2S; 2IB7; 2IB8; 2IB9; 2IBU; 2IBW; 2IBY 24.4%
10 SCN4A P35499 Sodium channel protein type 4 subunit alpha NA NA 24.0%
11 NFKB2 Q00653 Nuclear factor NF-kappa-B p100 subunit hsa04010; hsa04064; hsa04380; hsa04625; hsa05134; hsa05166; hsa05169; hsa05200; hsa05203; hsa05224 1A3Q; 2D96; 3DO7; 4OT9 23.9%
12 TBXAS1 P24557 Thromboxane-A synthase hsa00590; hsa01100; hsa04611 NA 23.6%
13 TRPV1 Q8NER1 Transient receptor potential cation channel subfamily V member 1 hsa04080; hsa04750 NA 23.2%
14 GRIN2B Q13224 Glutamate receptor ionotropic, NMDA 2B hsa04014; hsa04015; hsa04024; hsa04080; hsa04713; hsa04720; hsa04724; hsa04728; hsa05010; hsa05014; hsa05016; hsa05030; hsa05031; hsa05033; hsa05034; hsa05322 1S11; 1S2S; 2IPV 22.7%
15 PLA2G1B P04054 Phospholipase A2 hsa00564; hsa00565; hsa00590; hsa00591; hsa00592; hsa01100; hsa04014; hsa04270; hsa04972; hsa04975 1YSK; 3ELO 22.5%
16 SLC6A3 Q01959 Sodium-dependent dopamine transporter hsa04728; hsa05012; hsa05030; hsa05031; hsa05034 NA 21.1%
17 ACSL4 O60488 Long-chain-fatty-acid--CoA ligase 4 hsa00061; hsa00071; hsa01100; hsa01212; hsa03320; hsa04146; hsa04216; hsa04714; hsa04920 NA 21.0%
18 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE 20.9%
19 FABP2 P12104 Fatty acid-binding protein, intestinal hsa03320; hsa04975 1KZW; 1KZX; 2MJI; 2MO5; 3AKM; 3IFB 20.9%
20 GRIN2A Q12879 Glutamate receptor ionotropic, NMDA 2A hsa04014; hsa04015; hsa04020; hsa04024; hsa04080; hsa04713; hsa04720; hsa04724; hsa04728; hsa05010; hsa05014; hsa05030; hsa05031; hsa05033; hsa05034; hsa05322 3NFL 20.9%


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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.