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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: DB02141
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB02141 S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea Thumb


1 known interactions (targets) of input drug (DB02141): S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
No. Gene UniProt ID Protein Name Pathway PDB
1 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


20 predicted interactions (targets) of input drug (DB02141): S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
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 32.2%
2 NOS1 P29475 Nitric oxide synthase, brain hsa00220; hsa00330; hsa01100; hsa04020; hsa04145; hsa04371; hsa04713; hsa04730; hsa04926; hsa04970; hsa05010; hsa05014 4D1N; 4UCH; 4UH5; 4UH6; 4V3U; 5ADF; 5ADG; 5ADI 19.7%
3 DHFR P00374 Dihydrofolate reductase hsa00670; hsa00790; hsa01100; hsa01523 19.0%
4 MMP3 P08254 Stromelysin-1 hsa04657; hsa04668; hsa05202; hsa05215; hsa05323 14.9%
5 HRH2 P25021 Histamine H2 receptor hsa04020; hsa04080; hsa04971 NA 13.2%
6 PDE4B Q07343 cAMP-specific 3',5'-cyclic phosphodiesterase 4B hsa00230; hsa04024; hsa04928; hsa05032 12.7%
7 CHRM1 P11229 Muscarinic acetylcholine receptor M1 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 NA 12.5%
8 PDE4A P27815 cAMP-specific 3',5'-cyclic phosphodiesterase 4A hsa00230; hsa04024; hsa04928; hsa05032 2QYK; 3I8V; 3TVX 12.4%
9 PDE3A Q14432 cGMP-inhibited 3',5'-cyclic phosphodiesterase A hsa00230; hsa04022; hsa04024; hsa04924; hsa05032 1LRC 12.4%
10 CHRM4 P08173 Muscarinic acetylcholine receptor M4 hsa04080; hsa04725; hsa04810 NA 12.4%
11 HTR2C P28335 5-hydroxytryptamine receptor 2C hsa04020; hsa04080; hsa04540; hsa04726; hsa04750 NA 11.8%
12 AHR P35869 Aryl hydrocarbon receptor hsa04659; hsa04934 NA 11.5%
13 PDE10A Q9Y233 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A hsa00230; hsa05032 11.5%
14 PDE4C Q08493 cAMP-specific 3',5'-cyclic phosphodiesterase 4C hsa00230; hsa04024; hsa04928; hsa05032 1LXU; 2QYM 11.3%
15 CTSD P07339 Cathepsin D hsa04071; hsa04140; hsa04142; hsa04210; hsa04915; hsa05152 1LYA; 1LYB; 1LYW; 4OBZ; 4OC6; 4OD9 11.3%
16 PDE5A O76074 cGMP-specific 3',5'-cyclic phosphodiesterase hsa00230; hsa04022 11.3%
17 PDE4D Q08499 cAMP-specific 3',5'-cyclic phosphodiesterase 4D hsa00230; hsa04024; hsa04928; hsa05032 11.2%
18 GATM P50440 Glycine amidinotransferase, mitochondrial hsa00260; hsa00330; hsa01100 1JDW; 1JDX; 2JDW; 2JDX; 3JDW; 4JDW; 5JDW; 6JDW; 7JDW; 8JDW; 9JDW 11.1%
19 PIM1 P11309 Serine/threonine-protein kinase pim-1 hsa04630; hsa04933; hsa05200; hsa05206; hsa05221 11.0%
20 BCHE P06276 Cholinesterase NA 10.8%


  logl

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.