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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: DB03449
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB03449 N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine Thumb


2 known interactions (targets) of input drug (DB03449): N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine
No. Gene UniProt ID Protein Name Pathway PDB
1 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
2 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


20 predicted interactions (targets) of input drug (DB03449): N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
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 41.7%
2 REN P00797 Renin hsa04614; hsa04924 16.1%
3 GPHN Q9NQX3 Gephyrin hsa00790; hsa01100; hsa04727 1JLJ 15.8%
4 NR3C1 P04150 Glucocorticoid receptor hsa04080 1M2Z; 1NHZ; 1P93; 3BQD; 3CLD; 3E7C; 3H52; 3K22; 3K23; 4CSJ; 4HN5; 4HN6; 4LSJ; 4MDD; 4P6W; 4P6X 15.7%
5 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 15.6%
6 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 15.5%
7 PDE4B Q07343 cAMP-specific 3',5'-cyclic phosphodiesterase 4B hsa00230; hsa04024; hsa04928; hsa05032 15.1%
8 DRD2 P14416 D(2) dopamine receptor hsa04015; hsa04024; hsa04080; hsa04540; hsa04728; hsa05012; hsa05030; hsa05034 1I15; 5AER 14.8%
9 AKR1C3 P42330 Aldo-keto reductase family 1 member C3 hsa00140; hsa00590; hsa00790; hsa01100; hsa04913 14.4%
10 MAOA P21397 Amine oxidase [flavin-containing] A hsa00260; hsa00330; hsa00340; hsa00350; hsa00360; hsa00380; hsa00982; hsa01100; hsa04726; hsa04728; hsa05030; hsa05031; hsa05034 1H8Q; 2BXR; 2BXS; 2Z5X; 2Z5Y 14.2%
11 TRAPPC3 O43617 Trafficking protein particle complex subunit 3 NA 1SZ7; 2C0J; 2CFH; 3KXC 13.9%
12 PDE4D Q08499 cAMP-specific 3',5'-cyclic phosphodiesterase 4D hsa00230; hsa04024; hsa04928; hsa05032 13.8%
13 TLR9 Q9NR96 Toll-like receptor 9 hsa04620; hsa05142; hsa05143; hsa05144; hsa05152; hsa05162; hsa05168 NA 13.5%
14 NQO1 P15559 NAD(P)H dehydrogenase [quinone] 1 hsa00130; hsa05200; hsa05225; hsa05418 1D4A; 1DXO; 1GG5; 1H66; 1H69; 1KBO; 1KBQ; 1QBG; 2F1O; 3JSX; 4CET; 4CF6 13.1%
15 TXNRD1 Q16881 Thioredoxin reductase 1, cytoplasmic hsa00450; hsa05200; hsa05225 1W1C; 2CFY; 2J3N; 2ZZ0; 2ZZB; 2ZZC; 3QFA; 3QFB 12.9%
16 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99 12.7%
17 IL6 P05231 Interleukin-6 hsa01521; hsa01523; hsa04060; hsa04066; hsa04068; hsa04151; hsa04218; hsa04620; hsa04621; hsa04623; hsa04625; hsa04630; hsa04640; hsa04657; hsa04659; hsa04668; hsa04672; hsa04931; hsa04932; hsa04933; hsa05020; hsa05132; hsa05133; hsa05134; hsa05142; hsa05143; hsa05144; hsa05146; hsa05152; hsa05161; hsa05162; hsa05163; hsa05164; hsa05166; hsa05167; hsa05168; hsa05200; hsa05202; hsa05321; hsa05323; hsa05332; hsa05410 1ALU; 1IL6; 1N2Q; 1P9M; 2IL6; 4CNI; 4J4L; 4NI7; 4NI9; 4O9H 12.6%
18 LTA4H P09960 Leukotriene A-4 hydrolase hsa00590; hsa01100 12.1%
19 ARG1 P05089 Arginase-1 hsa00220; hsa00330; hsa01100; hsa01230; hsa05146 11.8%
20 KCNMB1 Q16558 Calcium-activated potassium channel subunit beta-1 hsa04022; hsa04270; hsa04911 NA 11.6%


  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.