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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: DB07231
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB07231 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE Thumb


1 known interactions (targets) of input drug (DB07231): N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE
No. Gene UniProt ID Protein Name Pathway PDB
1 CTSB P07858 Cathepsin B hsa04140; hsa04142; hsa04210; hsa04612; hsa04621; hsa04924 1CSB; 1GMY; 1HUC; 1PBH; 2IPP; 2PBH; 3AI8; 3CBJ; 3CBK; 3K9M; 3PBH


20 predicted interactions (targets) of input drug (DB07231): N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 PARP1 P09874 Poly [ADP-ribose] polymerase 1 hsa03410; hsa04064; hsa04210; hsa04217 16.0%
2 CACNA1A O00555 Voltage-dependent P/Q-type calcium channel subunit alpha-1A hsa04010; hsa04020; hsa04721; hsa04723; hsa04724; hsa04725; hsa04726; hsa04727; hsa04728; hsa04730; hsa04742; hsa04930; hsa05032; hsa05033 3BXK 15.6%
3 PLA2G1B P04054 Phospholipase A2 hsa00564; hsa00565; hsa00590; hsa00591; hsa00592; hsa01100; hsa04014; hsa04270; hsa04972; hsa04975 1YSK; 3ELO 14.7%
4 ALOX5 P09917 Arachidonate 5-lipoxygenase hsa00590; hsa01100; hsa04664; hsa04726; hsa04913; hsa05145 2ABV; 3O8Y; 3V92; 3V98; 3V99 14.6%
5 PTGS2 P35354 Prostaglandin G/H synthase 2 hsa00590; hsa01100; hsa04064; hsa04370; hsa04625; hsa04657; hsa04668; hsa04723; hsa04726; hsa04913; hsa04921; hsa04923; hsa05140; hsa05163; hsa05165; hsa05167; hsa05200; hsa05204; hsa05206; hsa05222 1V0X 14.3%
6 PNMT P11086 Phenylethanolamine N-methyltransferase hsa00350; hsa01100 13.9%
7 ABL2 P42684 Abelson tyrosine-protein kinase 2 hsa04012; hsa04014; hsa05416 2ECD; 2KK1; 2XYN; 3GVU; 3HMI; 3ULR; 4EIH 12.8%
8 TBXAS1 P24557 Thromboxane-A synthase hsa00590; hsa01100; hsa04611 NA 12.2%
9 GSTA1 P08263 Glutathione S-transferase A1 hsa00480; hsa00980; hsa00982; hsa00983; hsa01524; hsa05200; hsa05204; hsa05225; hsa05418 11.9%
10 PYGL P06737 Glycogen phosphorylase, liver form hsa00500; hsa01100; hsa04217; hsa04910; hsa04922; hsa04931 1EM6; 1EXV; 1FA9; 1FC0; 1L5Q; 1L5R; 1L5S; 1L7X; 1XOI; 2ATI; 2QLL; 2ZB2; 3CEH; 3CEJ; 3CEM; 3DD1; 3DDS; 3DDW 11.6%
11 PARP2 Q9UGN5 Poly [ADP-ribose] polymerase 2 hsa03410; hsa04210; hsa04217 3KCZ; 3KJD; 4PJV; 4TVJ; 4ZZX; 4ZZY 11.6%
12 ABL1 P00519 Tyrosine-protein kinase ABL1 hsa04012; hsa04014; hsa04110; hsa04360; hsa04722; hsa05130; hsa05131; hsa05200; hsa05206; hsa05220; hsa05416 11.4%
13 FPGS Q05932 Folylpolyglutamate synthase, mitochondrial hsa00790; hsa01100; hsa01523 NA 11.4%
14 PTGS1 P23219 Prostaglandin G/H synthase 1 hsa00590; hsa01100; hsa04611; hsa04726; hsa04923 NA 11.2%
15 FKBP1A P62942 Peptidyl-prolyl cis-trans isomerase FKBP1A NA 11.1%
16 CASP1 P29466 Caspase-1 hsa04217; hsa04621; hsa04623; hsa04625; hsa05014; hsa05132; hsa05133; hsa05134; hsa05164 11.0%
17 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 10.6%
18 PARP3 Q9Y6F1 Poly [ADP-ribose] polymerase 3 hsa03410; hsa04210; hsa04217 2EOC; 3C49; 3C4H; 3CE0; 3FHB; 4GV0; 4GV2; 4GV4; 4L6Z; 4L70; 4L7L; 4L7N; 4L7O; 4L7P; 4L7R; 4L7U 10.5%
19 FCGR1A P12314 High affinity immunoglobulin gamma Fc receptor I hsa04145; hsa04380; hsa04640; hsa04666; hsa05140; hsa05150; hsa05152; hsa05202; hsa05221; hsa05322 3RJD; 4W4O; 4X4M; 4ZNE 10.4%
20 GAA P10253 Lysosomal alpha-glucosidase hsa00052; hsa00500; hsa01100; hsa04142 NA 10.4%


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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.