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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: DB02226
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB02226 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium Thumb


No. Gene UniProt ID Protein Name Pathway PDB
1 ACHE P22303 Acetylcholinesterase hsa00564; hsa04725 1B41; 1F8U; 1PUV; 1PUW; 1VZJ; 2CLJ; 2X8B; 3LII; 4BDT; 4EY4; 4EY5; 4EY6; 4EY7; 4EY8; 4M0E; 4M0F; 4PQE


No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 BCHE P06276 Cholinesterase NA 25.7%
2 CHRNA2 Q15822 Neuronal acetylcholine receptor subunit alpha-2 hsa04080 NA 16.7%
3 CES1 P23141 Liver carboxylesterase 1 hsa00983; hsa01100 1MX1; 1MX5; 1MX9; 1YA4; 1YA8; 1YAH; 1YAJ; 2DQY; 2DQZ; 2DR0; 2H7C; 2HRQ; 2HRR; 3K9B; 4AB1 16.2%
4 PGR P06401 Progesterone receptor hsa04114; hsa04914; hsa04915; hsa05224 1A28; 1E3K; 1SQN; 1SR7; 1ZUC; 2C7A; 2OVH; 2OVM; 2W8Y; 3D90; 3G8O; 3HQ5; 3KBA; 3ZR7; 3ZRA; 3ZRB; 4A2J; 4APU; 4OAR 15.2%
5 SLC6A2 P23975 Sodium-dependent noradrenaline transporter NA NA 15.1%
6 NR3C2 P08235 Mineralocorticoid receptor hsa04960 1Y9R; 1YA3; 2A3I; 2AA2; 2AA5; 2AA6; 2AA7; 2AAX; 2AB2; 2ABI; 2OAX; 3VHU; 3VHV; 3WFF; 3WFG; 4PF3; 4TNT 14.8%
7 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 14.4%
8 HSD11B1 P28845 Corticosteroid 11-beta-dehydrogenase isozyme 1 hsa00140; hsa00980; hsa01100; hsa05204 12.3%
9 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 12.3%
10 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224 12.1%
11 DNMT1 P26358 DNA (cytosine-5)-methyltransferase 1 hsa00270; hsa01100; hsa05206 3EPZ; 3PTA; 3SWR; 4WXX; 4YOC 11.9%
12 ALDH1A1 P00352 Retinal dehydrogenase 1 hsa00830; hsa01100 4WB9; 4WJ9; 4WP7; 4WPN; 4X4L; 5AC2 11.4%
13 CHEK1 O14757 Serine/threonine-protein kinase Chk1 hsa04110; hsa04115; hsa04218; hsa05166; hsa05170; hsa05203 11.3%
14 SFTPA1 Q8IWL2 Pulmonary surfactant-associated protein A1 hsa04145; hsa05133 NA 10.7%
15 COMT P21964 Catechol O-methyltransferase hsa00140; hsa00350; hsa01100; hsa04728 3A7E; 3BWM; 3BWY; 4PYI; 4PYJ; 4PYK; 4XUC; 4XUD; 4XUE 10.4%
16 RBP3 P10745 Retinol-binding protein 3 NA NA 10.3%
17 HTR6 P50406 5-hydroxytryptamine receptor 6 hsa04020; hsa04024; hsa04080; hsa04726 NA 10.3%
18 IL2 P60568 Interleukin-2 hsa04060; hsa04151; hsa04625; hsa04630; hsa04658; hsa04659; hsa04660; hsa04672; hsa04940; hsa05142; hsa05162; hsa05166; hsa05200; hsa05320; hsa05321; hsa05330; hsa05332 10.2%
19 SRD5A2 P31213 3-oxo-5-alpha-steroid 4-dehydrogenase 2 hsa00140; hsa05215 NA 10.2%
20 PARP1 P09874 Poly [ADP-ribose] polymerase 1 hsa03410; hsa04064; hsa04210; hsa04217 10.2%


  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.