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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: DB01065
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved;
Nutraceutical;
Vet approved		 SmallMoleculeDrug DB01065 Melatonin Thumb


10 known interactions (targets) of input drug (DB01065): Melatonin
No. Gene UniProt ID Protein Name Pathway PDB
1 MTNR1B P49286 Melatonin receptor type 1B hsa04080; hsa04713 NA
2 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224
3 MPO P05164 Myeloperoxidase hsa00983; hsa04145; hsa05202; hsa05221 1CXP; 1D2V; 1D5L; 1D7W; 1DNU; 1DNW; 1MHL; 1MYP; 3F9P; 3ZS0; 3ZS1; 4C1M; 4DL1; 4EJX; 5FIW
4 EPX P11678 Eosinophil peroxidase hsa05310 NA
5 NQO2 P16083 Ribosyldihydronicotinamide dehydrogenase [quinone] NA
6 CALR P27797 Calreticulin hsa04141; hsa04145; hsa04612; hsa05142; hsa05163; hsa05166; hsa05170 2CLR; 3DOW; 3POS; 3POW
7 RORB Q92753 Nuclear receptor ROR-beta NA NA
8 ASMT P46597 Acetylserotonin O-methyltransferase hsa00380; hsa01100 4A6D; 4A6E
9 CALM1 P0DP23 Calmodulin NA
10 MTNR1A P48039 Melatonin receptor type 1A hsa04080; hsa04713 NA


20 predicted interactions (targets) of input drug (DB01065): Melatonin
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 41.7%
2 HSD17B1 P14061 Estradiol 17-beta-dehydrogenase 1 hsa00140; hsa01100; hsa04913 34.0%
3 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224 33.5%
4 PPARA Q07869 Peroxisome proliferator-activated receptor alpha hsa03320; hsa04024; hsa04920; hsa04922; hsa04931; hsa04932; hsa05160 1I7G; 1K7L; 1KKQ; 2NPA; 2P54; 2REW; 2ZNN; 3ET1; 3FEI; 3G8I; 3KDT; 3KDU; 3SP6; 3VI8; 4BCR; 4CI4 29.9%
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 29.3%
6 HSD17B2 P37059 Estradiol 17-beta-dehydrogenase 2 hsa00140; hsa01100; hsa04913 NA 28.0%
7 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 27.9%
8 MAPK10 P53779 Mitogen-activated protein kinase 10 hsa01522; hsa04010; hsa04012; hsa04014; hsa04024; hsa04068; hsa04071; hsa04137; hsa04140; hsa04141; hsa04210; hsa04215; hsa04217; hsa04310; hsa04380; hsa04510; hsa04530; hsa04620; hsa04621; hsa04622; hsa04625; hsa04657; hsa04658; hsa04659; hsa04664; hsa04668; hsa04722; hsa04723; hsa04728; hsa04750; hsa04910; hsa04912; hsa04914; hsa04917; hsa04920; hsa04926; hsa04930; hsa04931; hsa04932; hsa04933; hsa05120; hsa05131; hsa05132; hsa05133; hsa05142; hsa05145; hsa05152; hsa05160; hsa05161; hsa05164; hsa05167; hsa05168; hsa05169; hsa05170; hsa05200; hsa05210; hsa05212; hsa05231; hsa05418 27.8%
9 APP P05067 Amyloid beta A4 protein hsa04726; hsa05010 27.2%
10 CACNA1S Q13698 Voltage-dependent L-type calcium channel subunit alpha-1S hsa04010; hsa04020; hsa04022; hsa04024; hsa04260; hsa04261; hsa04270; hsa04723; hsa04725; hsa04726; hsa04727; hsa04911; hsa04912; hsa04921; hsa04924; hsa04925; hsa04927; hsa04934; hsa05010; hsa05410; hsa05412; hsa05414 2VAY 26.3%
11 F11 P03951 Coagulation factor XI hsa04610 26.2%
12 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99 25.2%
13 CYCS P99999 Cytochrome c hsa01524; hsa04115; hsa04210; hsa04215; hsa04932; hsa05010; hsa05012; hsa05014; hsa05016; hsa05134; hsa05145; hsa05152; hsa05161; hsa05163; hsa05164; hsa05167; hsa05168; hsa05170; hsa05200; hsa05210; hsa05222; hsa05416 1J3S; 3NWV; 3ZCF; 3ZOO 24.8%
14 SNCA P37840 Alpha-synuclein hsa05010; hsa05012 1XQ8; 2JN5; 2KKW; 2M55; 2X6M; 3Q25; 3Q26; 3Q27; 3Q28; 3Q29; 4BXL; 4R0U; 4R0W; 4RIK; 4RIL; 4ZNN; 5CRW 24.7%
15 FGA P02671 Fibrinogen alpha chain hsa04610; hsa04611 23.3%
16 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 23.2%
17 FOLH1 Q04609 Glutamate carboxypeptidase 2 hsa00250; hsa01100; hsa04977 23.1%
18 TUBB P07437 Tubulin beta chain hsa04145; hsa04540; hsa05130 3QNZ; 3QO0 23.1%
19 FDPS P14324 Farnesyl pyrophosphate synthase hsa00900; hsa01100; hsa05164; hsa05166 23.0%
20 CACNA1A O00555 Voltage-dependent P/Q-type calcium channel subunit alpha-1A hsa04010; hsa04020; hsa04721; hsa04723; hsa04724; hsa04725; hsa04726; hsa04727; hsa04728; hsa04730; hsa04742; hsa04930; hsa05032; hsa05033 3BXK 21.9%


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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.