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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: DB11327
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved SmallMoleculeDrug DB11327 Dipyrithione Thumb


2 known interactions (targets) of input drug (DB11327): Dipyrithione
No. Gene UniProt ID Protein Name Pathway PDB
1 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
2 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


20 predicted interactions (targets) of input drug (DB11327): Dipyrithione
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 PTGS1 P23219 Prostaglandin G/H synthase 1 hsa00590; hsa01100; hsa04611; hsa04726; hsa04923 NA 67.1%
2 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
 33.5%
3 NOS3 P29474 Nitric oxide synthase, endothelial hsa00220; hsa00330; hsa01100; hsa04020; hsa04022; hsa04066; hsa04071; hsa04151; hsa04370; hsa04371; hsa04611; hsa04915; hsa04921; hsa04926; hsa04931; hsa04933; hsa05418 1M9J; 1M9K; 1M9M; 1M9Q; 1M9R; 1NIW; 2LL7; 2MG5; 3EAH; 3NOS; 4D1O; 4D1P 26.5%
4 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 20.6%
5 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99 18.6%
6 MPO P05164 Myeloperoxidase hsa00983; hsa04145; hsa05202; hsa05221 1CXP; 1D2V; 1D5L; 1D7W; 1DNU; 1DNW; 1MHL; 1MYP; 3F9P; 3ZS0; 3ZS1; 4C1M; 4DL1; 4EJX; 5FIW 17.1%
7 TRPV1 Q8NER1 Transient receptor potential cation channel subfamily V member 1 hsa04080; hsa04750 NA 15.9%
8 AHR P35869 Aryl hydrocarbon receptor hsa04659; hsa04934 NA 15.5%
9 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 15.1%
10 CHEK1 O14757 Serine/threonine-protein kinase Chk1 hsa04110; hsa04115; hsa04218; hsa05166; hsa05170; hsa05203 14.8%
11 GNRHR P30968 Gonadotropin-releasing hormone receptor hsa04080; hsa04912 NA 14.7%
12 PLA2G1B P04054 Phospholipase A2 hsa00564; hsa00565; hsa00590; hsa00591; hsa00592; hsa01100; hsa04014; hsa04270; hsa04972; hsa04975 1YSK; 3ELO 14.6%
13 OTC P00480 Ornithine carbamoyltransferase, mitochondrial hsa00220; hsa01100; hsa01230 1C9Y; 1EP9; 1FVO; 1OTH 14.4%
14 GABRA1 P14867 Gamma-aminobutyric acid receptor subunit alpha-1 hsa04080; hsa04723; hsa04727; hsa04742; hsa05032; hsa05033 NA 14.3%
15 ACSL4 O60488 Long-chain-fatty-acid--CoA ligase 4 hsa00061; hsa00071; hsa01100; hsa01212; hsa03320; hsa04146; hsa04216; hsa04714; hsa04920 NA 14.2%
16 ADORA2A P29274 Adenosine receptor A2a hsa04015; hsa04020; hsa04024; hsa04080; hsa04270; hsa05012; hsa05034 1MMH; 1UPE; 2YDO; 2YDV; 3EML; 3PWH; 3QAK; 3REY; 3RFM; 3UZA; 3UZC; 3VG9; 3VGA; 4EIY; 4UG2; 4UHR 14.1%
17 SREBF1 P36956 Sterol regulatory element-binding protein 1 hsa04152; hsa04910; hsa04931; hsa04932 1AM9 13.9%
18 NR3C1 P04150 Glucocorticoid receptor hsa04080 1M2Z; 1NHZ; 1P93; 3BQD; 3CLD; 3E7C; 3H52; 3K22; 3K23; 4CSJ; 4HN5; 4HN6; 4LSJ; 4MDD; 4P6W; 4P6X 13.6%
19 GABRR1 P24046 Gamma-aminobutyric acid receptor subunit rho-1 hsa04080; hsa04723; hsa04727; hsa05032; hsa05033 NA 13.3%
20 TIMP3 P35625 Metalloproteinase inhibitor 3 hsa05205; hsa05206 3CKI 13.3%


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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.