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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: DB00277
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved SmallMoleculeDrug DB00277 Theophylline Thumb


14 known interactions (targets) of input drug (DB00277): Theophylline
No. Gene UniProt ID Protein Name Pathway PDB
1 HDAC2 Q92769 Histone deacetylase 2 hsa04110; hsa04213; hsa04330; hsa04919; hsa05016; hsa05034; hsa05165; hsa05169; hsa05200; hsa05202; hsa05203; hsa05220 3MAX; 4LXZ; 4LY1
2 ADORA1 P30542 Adenosine receptor A1 hsa04022; hsa04024; hsa04071; hsa04080; hsa04923; hsa04924; hsa05032 5MZJ;
3 TTLL3 Q9Y4R7 Tubulin monoglycylase TTLL3 NA NA
4 PARP1 P09874 Poly [ADP-ribose] polymerase 1 hsa03410; hsa04064; hsa04210; hsa04217
5 RIC3 Q7Z5B4 Protein RIC-3 NA NA
6 HM13 Q8TCT9 Minor histocompatibility antigen H13 NA NA
7 PDE3A Q14432 cGMP-inhibited 3',5'-cyclic phosphodiesterase A hsa00230; hsa04022; hsa04024; hsa04924; hsa05032 1LRC
8 PDE5A O76074 cGMP-specific 3',5'-cyclic phosphodiesterase hsa00230; hsa04022
9 PDE4B Q07343 cAMP-specific 3',5'-cyclic phosphodiesterase 4B hsa00230; hsa04024; hsa04928; hsa05032
10 ADORA2A P29274 Adenosine receptor A2a hsa04015; hsa04020; hsa04024; hsa04080; hsa04270; hsa05012; hsa05034 5MZJ; 1MMH; 1UPE; 2YDO; 2YDV; 3EML; 3PWH; 3QAK; 3REY; 3RFM; 3UZA; 3UZC; 3VG9; 3VGA; 4EIY; 4UG2; 4UHR
11 NOMO1 Q15155 Nodal modulator 1 NA NA
12 ADORA2B P29275 Adenosine receptor A2b hsa04015; hsa04020; hsa04080; hsa04270; hsa05034 5MZJ;
13 CPNE1 Q99829 Copine-1 NA NA
14 PDE4A P27815 cAMP-specific 3',5'-cyclic phosphodiesterase 4A hsa00230; hsa04024; hsa04928; hsa05032 2QYK; 3I8V; 3TVX


20 predicted interactions (targets) of input drug (DB00277): Theophylline
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 PDE4D Q08499 cAMP-specific 3',5'-cyclic phosphodiesterase 4D hsa00230; hsa04024; hsa04928; hsa05032 53.7%
2 PDE4C Q08493 cAMP-specific 3',5'-cyclic phosphodiesterase 4C hsa00230; hsa04024; hsa04928; hsa05032 1LXU; 2QYM 49.5%
3 ADORA3 P0DMS8 Adenosine receptor A3 hsa04022; hsa04071; hsa04080 1OEA; 1R7N 37.0%
4 PIM1 P11309 Serine/threonine-protein kinase pim-1 hsa04630; hsa04933; hsa05200; hsa05206; hsa05221 34.6%
5 PTPN1 P18031 Tyrosine-protein phosphatase non-receptor type 1 hsa04520; hsa04910; hsa04931 33.4%
6 CSNK2A1 P68400 Casein kinase II subunit alpha hsa03008; hsa04064; hsa04137; hsa04310; hsa04520; hsa05162; hsa05168; hsa05169 31.1%
7 NQO1 P15559 NAD(P)H dehydrogenase [quinone] 1 hsa00130; hsa05200; hsa05225; hsa05418 1D4A; 1DXO; 1GG5; 1H66; 1H69; 1KBO; 1KBQ; 1QBG; 2F1O; 3JSX; 4CET; 4CF6 29.8%
8 COMT P21964 Catechol O-methyltransferase hsa00140; hsa00350; hsa01100; hsa04728 3A7E; 3BWM; 3BWY; 4PYI; 4PYJ; 4PYK; 4XUC; 4XUD; 4XUE 29.6%
9 PTGS1 P23219 Prostaglandin G/H synthase 1 hsa00590; hsa01100; hsa04611; hsa04726; hsa04923 NA 29.3%
10 PDE1A P54750 Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A hsa00230; hsa04020; hsa04740; hsa04742; hsa04924; hsa05032 1LXQ 27.2%
11 TOP2A P11388 DNA topoisomerase 2-alpha hsa01524 1LWZ; 1ZXM; 1ZXN; 4FM9; 4R1F 26.9%
12 PDE11A Q9HCR9 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A hsa00230; hsa04934; hsa05032 NA 25.2%
13 PRSS1 P07477 Trypsin-1 hsa04080; hsa04972; hsa04974; hsa05164 1FXY; 1TRN; 2RA3; 4WWY; 4WXV 24.9%
14 ABCB1 P08183 Multidrug resistance protein 1 hsa02010; hsa04976; hsa05206; hsa05226 NA 24.9%
15 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 24.6%
16 PTGER1 P34995 Prostaglandin E2 receptor EP1 subtype hsa04020; hsa04080; hsa05163; hsa05200 NA 24.5%
17 PDE2A O00408 cGMP-dependent 3',5'-cyclic phosphodiesterase hsa00230; hsa04022; hsa04740; hsa04925; hsa05032 1Z1L; 3IBJ; 3ITM; 3ITU; 4C1I; 4D08; 4D09; 4HTX; 4HTZ; 4JIB 24.4%
18 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC 23.7%
19 PDE7B Q9NP56 cAMP-specific 3',5'-cyclic phosphodiesterase 7B hsa00230; hsa05032 1LXW 23.3%
20 PDE9A O76083 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A hsa00230 22.8%


  logl

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.