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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: DB02044
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB02044 N-(3-(Aminomethyl)Benzyl)Acetamidine Thumb


3 known interactions (targets) of input drug (DB02044): N-(3-(Aminomethyl)Benzyl)Acetamidine
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 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
3 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 (DB02044): N-(3-(Aminomethyl)Benzyl)Acetamidine
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ADRB2 P07550 Beta-2 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04923; hsa04924; hsa04970 1GQ4; 2R4R; 2R4S; 2RH1; 3D4S; 3KJ6; 3NY8; 3NY9; 3NYA; 3P0G; 3PDS; 3SN6; 4GBR; 4LDE; 4LDL; 4LDO; 4QKX 24.2%
2 ADRB1 P08588 Beta-1 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04540; hsa04923; hsa04924; hsa04970; hsa05414 2LSQ 20.3%
3 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 17.7%
4 ASS1 P00966 Argininosuccinate synthase hsa00220; hsa00250; hsa01100; hsa01230; hsa05418 2NZ2 16.3%
5 TLR4 O00206 Toll-like receptor 4 hsa04064; hsa04066; hsa04145; hsa04151; hsa04217; hsa04620; hsa04621; hsa05130; hsa05132; hsa05133; hsa05134; hsa05140; hsa05142; hsa05144; hsa05145; hsa05146; hsa05152; hsa05161; hsa05162; hsa05164; hsa05170; hsa05205; hsa05321; hsa05323 2Z62; 2Z63; 2Z65; 2Z66; 3FXI; 3UL7; 3UL8; 3UL9; 3ULA; 4G8A 16.0%
6 PDE4D Q08499 cAMP-specific 3',5'-cyclic phosphodiesterase 4D hsa00230; hsa04024; hsa04928; hsa05032 15.8%
7 ODC1 P11926 Ornithine decarboxylase hsa00330; hsa00480; hsa01100 1D7K; 2ON3; 2OO0; 4ZGY 15.4%
8 HRH2 P25021 Histamine H2 receptor hsa04020; hsa04080; hsa04971 NA 14.3%
9 KCNH2 Q12809 Potassium voltage-gated channel subfamily H member 2 NA 1BYW; 1UJL; 2L0W; 2L1M; 2L4R; 2LE7; 4HP9; 4HQA 14.1%
10 PYGM P11217 Glycogen phosphorylase, muscle form hsa00500; hsa01100; hsa04217; hsa04910; hsa04922; hsa04931 1Z8D 14.1%
11 RPIA P49247 Ribose-5-phosphate isomerase hsa00030; hsa01100; hsa01200; hsa01230 NA 14.0%
12 TYMS P04818 Thymidylate synthase hsa00240; hsa00670; hsa01100; hsa01523 13.9%
13 PADI2 Q9Y2J8 Protein-arginine deiminase type-2 NA 4N20; 4N22; 4N24; 4N25; 4N26; 4N28; 4N2A; 4N2B; 4N2C; 4N2D; 4N2E; 4N2F; 4N2G; 4N2H; 4N2I; 4N2K; 4N2L; 4N2M; 4N2N 13.6%
14 SLC6A3 Q01959 Sodium-dependent dopamine transporter hsa04728; hsa05012; hsa05030; hsa05031; hsa05034 NA 13.3%
15 KCNMB1 Q16558 Calcium-activated potassium channel subunit beta-1 hsa04022; hsa04270; hsa04911 NA 13.2%
16 DDAH2 O95865 N(G),N(G)-dimethylarginine dimethylaminohydrolase 2 NA NA 12.8%
17 KDR P35968 Vascular endothelial growth factor receptor 2 hsa01521; hsa04010; hsa04014; hsa04015; hsa04151; hsa04370; hsa04510; hsa05205; hsa05418 12.7%
18 SCN5A Q14524 Sodium channel protein type 5 subunit alpha hsa04261 2KBI; 2L53; 4DCK; 4DJC; 4JQ0; 4OVN 12.7%
19 CCR5 P51681 C-C chemokine receptor type 5 hsa04060; hsa04062; hsa04144; hsa05145; hsa05163; hsa05167; hsa05170; hsa05203 1ND8; 1NE0; 1OPN; 1OPT; 1OPW; 2L87; 2MZX; 2RLL; 2RRS; 4MBS 12.6%
20 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE 12.5%


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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.