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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: DB01889
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB01889 16,17-Androstene-3-Ol Thumb


1 known interactions (targets) of input drug (DB01889): 16,17-Androstene-3-Ol
No. Gene UniProt ID Protein Name Pathway PDB
1 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP


20 predicted interactions (targets) of input drug (DB01889): 16,17-Androstene-3-Ol
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 22.4%
2 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 18.3%
3 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 17.1%
4 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224 15.8%
5 CHRM2 P08172 Muscarinic acetylcholine receptor M2 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 1LUB; 3UON; 4MQS; 4MQT 15.7%
6 SRC P12931 Proto-oncogene tyrosine-protein kinase Src hsa01521; hsa01522; hsa04012; hsa04015; hsa04062; hsa04137; hsa04144; hsa04360; hsa04370; hsa04510; hsa04520; hsa04530; hsa04540; hsa04611; hsa04625; hsa04727; hsa04750; hsa04810; hsa04912; hsa04915; hsa04917; hsa04919; hsa04921; hsa04926; hsa05100; hsa05120; hsa05131; hsa05152; hsa05161; hsa05163; hsa05167; hsa05203; hsa05205; hsa05219; hsa05418 14.9%
7 DHODH Q02127 Dihydroorotate dehydrogenase (quinone), mitochondrial hsa00240; hsa01100 14.1%
8 ACHE P22303 Acetylcholinesterase hsa00564; hsa04725 1B41; 1F8U; 1PUV; 1PUW; 1VZJ; 2CLJ; 2X8B; 3LII; 4BDT; 4EY4; 4EY5; 4EY6; 4EY7; 4EY8; 4M0E; 4M0F; 4PQE 13.8%
9 RXRA P19793 Retinoic acid receptor RXR-alpha hsa03320; hsa04151; hsa04659; hsa04919; hsa04920; hsa04928; hsa04932; hsa04976; hsa05160; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 13.6%
10 MTTP P55157 Microsomal triglyceride transfer protein large subunit hsa04975 NA 13.2%
11 AKR1D1 P51857 3-oxo-5-beta-steroid 4-dehydrogenase hsa00120; hsa00140; hsa01100 3BUR; 3BUV; 3BV7; 3CAQ; 3CAS; 3CAV; 3CMF; 3COT; 3DOP; 3G1R; 3UZW; 3UZX; 3UZY; 3UZZ 12.4%
12 CHRM1 P11229 Muscarinic acetylcholine receptor M1 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 NA 12.3%
13 VDR P11473 Vitamin D3 receptor hsa04928; hsa04961; hsa04978; hsa05152 12.2%
14 RXRB P28702 Retinoic acid receptor RXR-beta hsa03320; hsa04659; hsa04919; hsa04920; hsa04928; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 1H9U; 1UHL 12.0%
15 CYP1A2 P05177 Cytochrome P450 1A2 hsa00140; hsa00232; hsa00380; hsa00591; hsa00830; hsa00980; hsa00982; hsa01100; hsa05204 2HI4 11.8%
16 CYP21A2 P08686 Steroid 21-hydroxylase hsa00140; hsa01100; hsa04925; hsa04927; hsa04934 2GEG; 4Y8W 11.3%
17 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 11.1%
18 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919 11.0%
19 CLEC4E Q9ULY5 C-type lectin domain family 4 member E hsa04625; hsa05152 3WH2; 3WH3 10.9%
20 ADORA1 P30542 Adenosine receptor A1 hsa04022; hsa04024; hsa04071; hsa04080; hsa04923; hsa04924; hsa05032 NA 10.8%


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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.