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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: DB08175
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB08175 (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID Thumb


3 known interactions (targets) of input drug (DB08175): (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID
No. Gene UniProt ID Protein Name Pathway PDB
1 NR1H3 Q13133 Oxysterols receptor LXR-alpha hsa03320; hsa04931; hsa04932; hsa05160 1UHL; 3IPQ; 3IPS; 3IPU; 5AVI; 5AVL
2 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919
3 RXRB P28702 Retinoic acid receptor RXR-beta hsa03320; hsa04659; hsa04919; hsa04920; hsa04928; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 1H9U; 1UHL


20 predicted interactions (targets) of input drug (DB08175): (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224 34.2%
2 RXRA P19793 Retinoic acid receptor RXR-alpha hsa03320; hsa04151; hsa04659; hsa04919; hsa04920; hsa04928; hsa04932; hsa04976; hsa05160; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 33.4%
3 RXRG P48443 Retinoic acid receptor RXR-gamma hsa03320; hsa04659; hsa04919; hsa04920; hsa04928; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 2GL8 33.1%
4 NR1H2 P55055 Oxysterols receptor LXR-beta hsa04931 1P8D; 1PQ6; 1PQ9; 1PQC; 1UPV; 1UPW; 3KFC; 3L0E; 4DK7; 4DK8; 4NQA; 4RAK 30.0%
5 DHODH Q02127 Dihydroorotate dehydrogenase (quinone), mitochondrial hsa00240; hsa01100 24.4%
6 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 23.4%
7 GPER1 Q99527 G-protein coupled estrogen receptor 1 hsa01522; hsa04915 NA 22.9%
8 RARB P10826 Retinoic acid receptor beta hsa05200; hsa05222; hsa05223; hsa05226 1HRA; 1XAP; 4DM6; 4DM8; 4JYG; 4JYH; 4JYI 21.9%
9 MT-ATP6 P00846 ATP synthase subunit a hsa00190; hsa01100; hsa04714; hsa05010; hsa05012; hsa05016 NA 21.7%
10 BECN1 Q14457 Beclin-1 hsa04136; hsa04137; hsa04140; hsa04215; hsa04371; hsa05167 2P1L; 2PON; 3DVU; 4DDP; 4MI8; 5EFM; 5HHE 21.0%
11 CHEK1 O14757 Serine/threonine-protein kinase Chk1 hsa04110; hsa04115; hsa04218; hsa05166; hsa05170; hsa05203 20.8%
12 RARG P13631 Retinoic acid receptor gamma NA 1EXA; 1EXX; 1FCX; 1FCY; 1FCZ; 1FD0; 2LBD; 3LBD; 4LBD 17.3%
13 RARA P10276 Retinoic acid receptor alpha hsa04659; hsa04915; hsa05200; hsa05202; hsa05221 1DKF; 1DSZ; 3A9E; 3KMR; 3KMZ; 4DQM 17.1%
14 NR1H4 Q96RI1 Bile acid receptor hsa04976 15.4%
15 PNP P00491 Purine nucleoside phosphorylase hsa00230; hsa00240; hsa00760; hsa01100 15.3%
16 PRSS1 P07477 Trypsin-1 hsa04080; hsa04972; hsa04974; hsa05164 1FXY; 1TRN; 2RA3; 4WWY; 4WXV 15.3%
17 HSD17B2 P37059 Estradiol 17-beta-dehydrogenase 2 hsa00140; hsa01100; hsa04913 NA 15.2%
18 CHRNA4 P43681 Neuronal acetylcholine receptor subunit alpha-4 hsa04080; hsa04725; hsa05033 2GVT; 2LLY 14.9%
19 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224 14.8%
20 CASP3 P42574 Caspase-3 hsa01524; hsa04010; hsa04115; hsa04210; hsa04215; hsa04650; hsa04657; hsa04668; hsa04726; hsa04932; hsa04933; hsa05010; hsa05012; hsa05014; hsa05016; hsa05120; hsa05133; hsa05134; hsa05145; hsa05146; hsa05152; hsa05161; hsa05163; hsa05165; hsa05167; hsa05168; hsa05170; hsa05200; hsa05203; hsa05205; hsa05206; hsa05210; hsa05222; hsa05416 14.5%


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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.