QuartataWeb 1.0

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.

Results:

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Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P01308

No. Gene UniProt ID Protein Name Pathway PDB

1 INS P01308 Insulin hsa04010; hsa04014; hsa04015; hsa04022; hsa04066; hsa04068; hsa04072; hsa04114; hsa04140; hsa04150; hsa04151; hsa04152; hsa04211; hsa04213; hsa04810; hsa04910; hsa04911; hsa04913; hsa04914; hsa04917; hsa04923; hsa04930; hsa04931; hsa04932; hsa04940; hsa04950; hsa04960; hsa05215
1A7F; 1AI0; 1AIY; 1B9E; 1BEN; 1EFE; 1EV3; 1EV6; 1EVR; 1FU2; 1FUB; 1G7A; 1G7B; 1GUJ; 1HIQ; 1HIS; 1HIT; 1HLS; 1HTV; 1HUI; 1IOG; 1IOH; 1J73; 1JCA; 1JCO; 1JK8; 1K3M; 1KMF; 1LKQ; 1LPH; 1MHI; 1MHJ; 1MSO; 1OS3; 1OS4; 1Q4V; 1QIY; 1QIZ; 1QJ0; 1RWE; 1SF1; 1SJT; 1SJU; 1T0C; 1T1K; 1T1P; 1T1Q; 1TRZ; 1TYL; 1TYM; 1UZ9; 1VKT; 1W8P; 1XDA; 1XGL; 1XW7; 1ZEG; 1ZEH; 1ZNJ; 2AIY; 2C8Q; 2C8R; 2CEU; 2G54; 2G56; 2H67; 2HH4; 2HHO; 2HIU; 2JMN; 2JUM; 2JUU; 2JUV; 2JV1; 2JZQ; 2K91; 2K9R; 2KJJ; 2KJU; 2KQP; 2KQQ; 2KXK; 2L1Y; 2L1Z; 2LGB; 2LWZ; 2M1D; 2M1E; 2M2M; 2M2N; 2M2O; 2M2P; 2MLI; 2MPG; 2MPI; 2MVC; 2MVD; 2OLY; 2OLZ; 2OM0; 2OM1; 2OMG; 2OMH; 2OMI; 2OMQ; 2QIU; 2R34; 2R35; 2R36; 2RN5; 2VJZ; 2VK0; 2W44; 2WBY; 2WC0; 2WRU; 2WRV; 2WRW; 2WRX; 2WS0; 2WS1; 2WS4; 2WS6; 2WS7; 3AIY; 3BXQ; 3E7Y; 3E7Z; 3EXX; 3FQ9; 3HYD; 3I3Z; 3I40; 3ILG; 3INC; 3IR0; 3JSD; 3KQ6; 3P2X; 3P33; 3Q6E; 3ROV; 3TT8; 3U4N; 3UTQ; 3UTS; 3UTT; 3V19; 3V1G; 3W11; 3W12; 3W13; 3W7Y; 3W7Z; 3W80; 3ZI3; 3ZQR; 3ZS2; 3ZU1; 4AIY; 4AJX; 4AJZ; 4AK0; 4AKJ; 4CXL; 4CXN; 4CY7; 4EFX; 4EWW; 4EWX; 4EWZ; 4EX0; 4EX1; 4EXX; 4EY1; 4EY9; 4EYD; 4EYN; 4EYP; 4F0N; 4F0O; 4F1A; 4F1B; 4F1C; 4F1D; 4F1F; 4F1G; 4F4T; 4F4V; 4F51; 4F8F; 4FG3; 4FKA; 4GBC; 4GBI; 4GBK; 4GBL; 4GBN; 4IUZ; 4IYD; 4IYF; 4NIB; 4OGA; 4P65; 4Q5Z; 4RXW; 4UNE; 4UNG; 4UNH; 4WDI; 4XC4; 4Y19; 4Y1A; 4Z76; 4Z77; 4Z78; 5AIY; 5CNY; 5CO2; 5CO6; 5CO9

3 known interactions (drugs) of input target (INS): Insulin

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Approved; Investigational	SmallMoleculeDrug	DB01593	Zinc	[Zn]
2	Experimental	SmallMoleculeDrug	DB01776	M-Cresol	CC1=CC=CC(O)=C1
3	Experimental	SmallMoleculeDrug	DB08231	Myristic acid	CCCCCCCCCCCCCC(O)=O

20 predicted interactions (drugs) of input target (INS): Insulin

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved; Investigational	SmallMoleculeDrug	DB09130	Copper	[Cu]	46.3%
2	Approved; Nutraceutical	SmallMoleculeDrug	DB00142	Glutamic Acid	N[C@@H](CCC(O)=O)C(O)=O	26.3%
3	Approved; Experimental	SmallMoleculeDrug	DB03017	Lauric Acid	CCCCCCCCCCCC(O)=O	18.1%
4	Experimental	SmallMoleculeDrug	DB02621	Latrunculin A	[H]\C1=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C)CC[C@]2([H])C[C@]([H])(C[C@@](O)(O2)[C@]2([H])CSC(O)=N2)OC(=O)\C([H])=C(C)/CC1	18.1%
5	Approved; Investigational	SmallMoleculeDrug	DB06151	Acetylcysteine	CC(=O)N[C@@H](CS)C(O)=O	18.0%
6	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB00145	Glycine	NCC(O)=O	17.8%
7	Investigational	SmallMoleculeDrug	DB01645	Genistein	OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O	17.1%
8	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00144	Phosphatidyl serine	CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O	17.0%
9	Investigational	SmallMoleculeDrug	DB11693	Voclosporin	CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C=C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C	16.8%
10	Experimental	SmallMoleculeDrug	DB02515	3-Phosphoglycerol	OC[C@@H](O)COP(O)(O)=O	16.5%
11	Approved; Nutraceutical	SmallMoleculeDrug	DB00172	L-Proline	OC(=O)[C@@H]1CCCN1	16.3%
12	Approved; Investigational	SmallMoleculeDrug	DB05015	Belinostat	ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1	16.1%
13	Approved; Investigational	SmallMoleculeDrug	DB00188	Bortezomib	CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O	15.8%
14	Approved; Vet approved	SmallMoleculeDrug	DB01159	Halothane	FC(F)(F)C(Cl)Br	15.6%
15	Approved; Investigational	SmallMoleculeDrug	DB08889	Carfilzomib	CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1	15.4%
16	Experimental	SmallMoleculeDrug	DB07950	1H-INDOL-3-YLACETIC ACID	OC(=O)CC1=CNC2=C1C=CC=C2	15.1%
17	Experimental	SmallMoleculeDrug	DB07119	1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL	OC1=CC=C(C=C1)C1=CC=C2C(C=CC(O)=C2Cl)=C1	14.5%
18	Investigational	SmallMoleculeDrug	DB05447	AVI-4557	NA	13.9%
19	Approved; Investigational	SmallMoleculeDrug	DB08813	Nadroparin	NA	13.8%
20	Investigational	SmallMoleculeDrug	DB05157	KC706	NA	13.7%

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.