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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: DB00167
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
1 Approved;
SmallMoleculeDrug DB00167 L-Isoleucine Thumb

5 known interactions (targets) of input drug (DB00167): L-Isoleucine
No. Gene UniProt ID Protein Name Pathway PDB
1 ACADSB P45954 Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial hsa00071; hsa00280; hsa01100; hsa01212 2JIF
2 BCAT1 P54687 Branched-chain-amino-acid aminotransferase, cytosolic hsa00270; hsa00280; hsa00290; hsa00770; hsa01100; hsa01210; hsa01230 2ABJ; 2COG; 2COI; 2COJ
3 IARS P41252 Isoleucine--tRNA ligase, cytoplasmic hsa00970 NA
4 IARS2 Q9NSE4 Isoleucine--tRNA ligase, mitochondrial hsa00970 NA
5 BCAT2 O15382 Branched-chain-amino-acid aminotransferase, mitochondrial hsa00270; hsa00280; hsa00290; hsa00770; hsa01100; hsa01210; hsa01230 1EKF; 1EKP; 1EKV; 1KT8; 1KTA; 2A1H; 2HDK; 2HG8; 2HGW; 2HGX; 2HHF; 5BWR; 5BWT; 5BWU; 5BWV; 5BWW; 5BWX; 5CR5

20 predicted interactions (targets) of input drug (DB00167): L-Isoleucine
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 PLA2G2E Q9NZK7 Group IIE secretory phospholipase A2 hsa00564; hsa00565; hsa00590; hsa00591; hsa00592; hsa01100; hsa04014; hsa04270; hsa04972; hsa04975 NA 27.2%
2 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 27.1%
3 ABCC8 Q09428 ATP-binding cassette sub-family C member 8 hsa02010; hsa04911; hsa04930 NA 23.3%
4 MMP13 P45452 Collagenase 3 hsa04657; hsa04926; hsa04928 23.1%
5 EPRS P07814 Bifunctional glutamate/proline--tRNA ligase hsa00860; hsa00970; hsa01100 1FYJ; 4HVC; 4K86; 4K87; 4K88; 5A34; 5BMU 22.9%
6 CHRM2 P08172 Muscarinic acetylcholine receptor M2 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 1LUB; 3UON; 4MQS; 4MQT 22.5%
7 PLG P00747 Plasminogen hsa04080; hsa04610; hsa05150; hsa05164 22.2%
8 VWF P04275 von Willebrand factor hsa04151; hsa04510; hsa04512; hsa04610; hsa04611; hsa05165 21.5%
9 GGCX P38435 Vitamin K-dependent gamma-carboxylase hsa00130 NA 21.0%
10 GPT2 Q8TD30 Alanine aminotransferase 2 hsa00220; hsa00250; hsa01100; hsa01200; hsa01210; hsa01230 3IHJ 20.9%
11 CD3D P04234 T-cell surface glycoprotein CD3 delta chain hsa04640; hsa04658; hsa04659; hsa04660; hsa05142; hsa05162; hsa05166; hsa05170; hsa05340 1XIW 20.5%
12 TNF P01375 Tumor necrosis factor hsa01523; hsa04010; hsa04060; hsa04064; hsa04071; hsa04150; hsa04210; hsa04217; hsa04350; hsa04380; hsa04612; hsa04620; hsa04621; hsa04622; hsa04625; hsa04640; hsa04650; hsa04657; hsa04660; hsa04664; hsa04668; hsa04920; hsa04930; hsa04931; hsa04932; hsa04933; hsa04940; hsa05010; hsa05014; hsa05133; hsa05134; hsa05140; hsa05142; hsa05143; hsa05144; hsa05145; hsa05146; hsa05152; hsa05160; hsa05161; hsa05163; hsa05164; hsa05165; hsa05166; hsa05168; hsa05170; hsa05205; hsa05310; hsa05321; hsa05322; hsa05323; hsa05330; hsa05332; hsa05410; hsa05414; hsa05418 1A8M; 1TNF; 2AZ5; 2E7A; 2TUN; 2ZJC; 2ZPX; 3ALQ; 3IT8; 3L9J; 3WD5; 4G3Y; 4TSV; 4TWT; 5TSW 20.4%
13 CTRB1 P17538 Chymotrypsinogen B hsa04972; hsa04974 NA 20.1%
14 CYP2A6 P11509 Cytochrome P450 2A6 hsa00232; hsa00830; hsa00980; hsa00982; hsa00983; hsa01100; hsa05204 1Z10; 1Z11; 2FDU; 2FDV; 2FDW; 2FDY; 3EBS; 3T3Q; 3T3R; 4EJJ; 4RUI 20.0%
15 MAPK8IP1 Q9UQF2 C-Jun-amino-terminal kinase-interacting protein 1 hsa04010 2G01; 2GMX; 2H96; 3OXI; 3PTG; 3VUD; 3VUG; 3VUH; 3VUI; 3VUK; 3VUL; 3VUM; 4E73; 4G1W; 4H39; 4HYS; 4HYU; 4IZY 20.0%
16 OPRD1 P41143 Delta-type opioid receptor hsa04022; hsa04071; hsa04080 1OZC; 2IQM; 4N6H; 4RWA; 4RWD 19.7%
17 SRD5A2 P31213 3-oxo-5-alpha-steroid 4-dehydrogenase 2 hsa00140; hsa05215 NA 19.6%
18 ZFY P08048 Zinc finger Y-chromosomal protein NA 1KLR; 1KLS; 1XRZ; 5ZNF; 7ZNF 19.5%
19 ABAT P80404 4-aminobutyrate aminotransferase, mitochondrial hsa00250; hsa00280; hsa00410; hsa00640; hsa00650; hsa01100; hsa04727 NA 19.2%
20 F9 P00740 Coagulation factor IX hsa04610 19.2%


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.


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.