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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: DB08750
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB08750 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE Thumb


1 known interactions (targets) of input drug (DB08750): 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE
No. Gene UniProt ID Protein Name Pathway PDB
1 NOS2 P35228 Nitric oxide synthase, inducible hsa00220; hsa00330; hsa01100; hsa04020; hsa04066; hsa04146; hsa04371; hsa04926; hsa05132; hsa05133; hsa05140; hsa05142; hsa05145; hsa05146; hsa05152; hsa05200; hsa05222 1NSI; 2LL6; 2NSI; 3E7G; 3EJ8; 3HR4; 4CX7; 4NOS


12 predicted interactions (targets) of input drug (DB08750): 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 NOS3 P29474 Nitric oxide synthase, endothelial hsa00220; hsa00330; hsa01100; hsa04020; hsa04022; hsa04066; hsa04071; hsa04151; hsa04370; hsa04371; hsa04611; hsa04915; hsa04921; hsa04926; hsa04931; hsa04933; hsa05418 1M9J; 1M9K; 1M9M; 1M9Q; 1M9R; 1NIW; 2LL7; 2MG5; 3EAH; 3NOS; 4D1O; 4D1P 33.8%
2 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA 16.6%
3 LTA4H P09960 Leukotriene A-4 hydrolase hsa00590; hsa01100 15.7%
4 ATP4A P20648 Potassium-transporting ATPase alpha chain 1 hsa00190; hsa04966; hsa04971 NA 13.9%
5 ADORA2A P29274 Adenosine receptor A2a hsa04015; hsa04020; hsa04024; hsa04080; hsa04270; hsa05012; hsa05034 1MMH; 1UPE; 2YDO; 2YDV; 3EML; 3PWH; 3QAK; 3REY; 3RFM; 3UZA; 3UZC; 3VG9; 3VGA; 4EIY; 4UG2; 4UHR 13.0%
6 ADRB2 P07550 Beta-2 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04923; hsa04924; hsa04970 1GQ4; 2R4R; 2R4S; 2RH1; 3D4S; 3KJ6; 3NY8; 3NY9; 3NYA; 3P0G; 3PDS; 3SN6; 4GBR; 4LDE; 4LDL; 4LDO; 4QKX 12.8%
7 ADRB1 P08588 Beta-1 adrenergic receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04261; hsa04540; hsa04923; hsa04924; hsa04970; hsa05414 2LSQ 11.8%
8 HTR1A P08908 5-hydroxytryptamine receptor 1A hsa04024; hsa04080; hsa04726; hsa04742 NA 11.7%
9 TIMP3 P35625 Metalloproteinase inhibitor 3 hsa05205; hsa05206 3CKI 11.2%
10 PTPN1 P18031 Tyrosine-protein phosphatase non-receptor type 1 hsa04520; hsa04910; hsa04931 11.2%
11 CXCL8 P10145 Interleukin-8 hsa04060; hsa04062; hsa04064; hsa04072; hsa04218; hsa04620; hsa04621; hsa04622; hsa04657; hsa04932; hsa04933; hsa05120; hsa05131; hsa05132; hsa05133; hsa05134; hsa05142; hsa05144; hsa05146; hsa05160; hsa05161; hsa05163; hsa05164; hsa05167; hsa05200; hsa05202; hsa05219; hsa05323 1ICW; 1IKL; 1IKM; 1IL8; 1ILP; 1ILQ; 1QE6; 1ROD; 2IL8; 3IL8 10.9%
12 MT-CO1 P00395 Cytochrome c oxidase subunit 1 hsa00190; hsa01100; hsa04260; hsa04714; hsa04932; hsa05010; hsa05012; hsa05016 NA 10.3%


  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.