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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: DB03541
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB03541 10-Propargyl-5,8-Dideazafolic Acid Thumb


3 known interactions (targets) of input drug (DB03541): 10-Propargyl-5,8-Dideazafolic Acid
No. Gene UniProt ID Protein Name Pathway PDB
1 TYMS P04818 Thymidylate synthase hsa00240; hsa00670; hsa01100; hsa01523
2 NQO2 P16083 Ribosyldihydronicotinamide dehydrogenase [quinone] NA
3 DHRS4L1 P0CG22 Putative dehydrogenase/reductase SDR family member 4-like 1 NA NA


20 predicted interactions (targets) of input drug (DB03541): 10-Propargyl-5,8-Dideazafolic Acid
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 VKORC1 Q9BQB6 Vitamin K epoxide reductase complex subunit 1 hsa00130 NA 23.2%
2 NFKB2 Q00653 Nuclear factor NF-kappa-B p100 subunit hsa04010; hsa04064; hsa04380; hsa04625; hsa05134; hsa05166; hsa05169; hsa05200; hsa05203; hsa05224 1A3Q; 2D96; 3DO7; 4OT9 22.6%
3 XDH P47989 Xanthine dehydrogenase/oxidase hsa00230; hsa00232; hsa00983; hsa01100; hsa04146 2CKJ; 2E1Q 20.5%
4 HSD17B1 P14061 Estradiol 17-beta-dehydrogenase 1 hsa00140; hsa01100; hsa04913 20.1%
5 AKR1A1 P14550 Alcohol dehydrogenase [NADP(+)] hsa00010; hsa00040; hsa00561; hsa01100 2ALR 19.3%
6 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224 17.6%
7 GSR P00390 Glutathione reductase, mitochondrial hsa00480; hsa04918 17.4%
8 HSD11B1 P28845 Corticosteroid 11-beta-dehydrogenase isozyme 1 hsa00140; hsa00980; hsa01100; hsa05204 17.3%
9 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 16.8%
10 SCN5A Q14524 Sodium channel protein type 5 subunit alpha hsa04261 2KBI; 2L53; 4DCK; 4DJC; 4JQ0; 4OVN 16.8%
11 CMPK1 P30085 UMP-CMP kinase hsa00240; hsa00983; hsa01100 1TEV 16.6%
12 LYZ P61626 Lysozyme C hsa04970
133L; 134L; 1B5U; 1B5V; 1B5W; 1B5X; 1B5Y; 1B5Z; 1B7L; 1B7M; 1B7N; 1B7O; 1B7P; 1B7Q; 1B7R; 1B7S; 1BB3; 1BB4; 1BB5; 1C43; 1C45; 1C46; 1C7P; 1CJ6; 1CJ7; 1CJ8; 1CJ9; 1CKC; 1CKD; 1CKF; 1CKG; 1CKH; 1D6P; 1D6Q; 1DI3; 1DI4; 1DI5; 1EQ4; 1EQ5; 1EQE; 1GAY; 1GAZ; 1GB0; 1GB2; 1GB3; 1GB5; 1GB6; 1GB7; 1GB8; 1GB9; 1GBO; 1GBW; 1GBX; 1GBY; 1GBZ; 1GDW; 1GDX; 1GE0; 1GE1; 1GE2; 1GE3; 1GE4; 1GEV; 1GEZ; 1GF0; 1GF3; 1GF4; 1GF5; 1GF6; 1GF7; 1GF8; 1GF9; 1GFA; 1GFE; 1GFG; 1GFH; 1GFJ; 1GFK; 1GFR; 1GFT; 1GFU; 1GFV; 1HNL; 1I1Z; 1I20; 1I22; 1INU; 1IOC; 1IP1; 1IP2; 1IP3; 1IP4; 1IP5; 1IP6; 1IP7; 1IWT; 1IWU; 1IWV; 1IWW; 1IWX; 1IWY; 1IWZ; 1IX0; 1IY3; 1IY4; 1JKA; 1JKB; 1JKC; 1JKD; 1JSF; 1JWR; 1LAA; 1LHH; 1LHI; 1LHJ; 1LHK; 1LHL; 1LHM; 1LMT; 1LOZ; 1LYY; 1LZ1; 1LZ4; 1LZ5; 1LZ6; 1LZR; 1LZS; 1OP9; 1OUA; 1OUB; 1OUC; 1OUD; 1OUE; 1OUF; 1OUG; 1OUH; 1OUI; 1OUJ; 1QSW; 1RE2; 1REM; 1REX; 1REY; 1REZ; 1TAY; 1TBY; 1TCY; 1TDY; 1UBZ; 1W08; 1WQM; 1WQN; 1WQO; 1WQP; 1WQQ; 1WQR; 1YAM; 1YAN; 1YAO; 1YAP; 1YAQ; 207L; 208L; 2BQA; 2BQB; 2BQC; 2BQD; 2BQE; 2BQF; 2BQG; 2BQH; 2BQI; 2BQJ; 2BQK; 2BQL; 2BQM; 2BQN; 2BQO; 2HEA; 2HEB; 2HEC; 2HED; 2HEE; 2HEF; 2LHM; 2MEA; 2MEB; 2MEC; 2MED; 2MEE; 2MEF; 2MEG; 2MEH; 2MEI; 2NWD; 2ZIJ; 2ZIK; 2ZIL; 2ZWB; 3EBA; 3FE0; 3LHM; 3LN2; 4I0C; 4ML7; 4R0P
 16.0%
13 NQO1 P15559 NAD(P)H dehydrogenase [quinone] 1 hsa00130; hsa05200; hsa05225; hsa05418 1D4A; 1DXO; 1GG5; 1H66; 1H69; 1KBO; 1KBQ; 1QBG; 2F1O; 3JSX; 4CET; 4CF6 15.8%
14 HSP90AA1 P07900 Heat shock protein HSP 90-alpha hsa04141; hsa04151; hsa04217; hsa04612; hsa04621; hsa04657; hsa04659; hsa04914; hsa04915; hsa05200; hsa05215; hsa05418
1BYQ; 1OSF; 1UY6; 1UY7; 1UY8; 1UY9; 1UYC; 1UYD; 1UYE; 1UYF; 1UYG; 1UYH; 1UYI; 1UYK; 1UYL; 1YC1; 1YC3; 1YC4; 1YER; 1YES; 1YET; 2BSM; 2BT0; 2BUG; 2BYH; 2BYI; 2BZ5; 2C2L; 2CCS; 2CCT; 2CCU; 2CDD; 2FWY; 2FWZ; 2H55; 2JJC; 2K5B; 2QF6; 2QFO; 2QG0; 2QG2; 2UWD; 2VCI; 2VCJ; 2WI1; 2WI2; 2WI3; 2WI4; 2WI5; 2WI6; 2WI7; 2XAB; 2XDK; 2XDL; 2XDS; 2XDU; 2XDX; 2XHR; 2XHT; 2XHX; 2XJG; 2XJJ; 2XJX; 2XK2; 2YE2; 2YE3; 2YE4; 2YE5; 2YE6; 2YE7; 2YE8; 2YE9; 2YEA; 2YEB; 2YEC; 2YED; 2YEE; 2YEF; 2YEG; 2YEH; 2YEI; 2YEJ; 2YI0; 2YI5; 2YI6; 2YI7; 2YJW; 2YJX; 2YK2; 2YK9; 2YKB; 2YKC; 2YKE; 2YKI; 2YKJ; 3B24; 3B25; 3B26; 3B27; 3B28; 3BM9; 3BMY; 3D0B; 3EKO; 3EKR; 3FT5; 3FT8; 3HEK; 3HHU; 3HYY; 3HYZ; 3HZ1; 3HZ5; 3INW; 3INX; 3K97; 3K98; 3K99; 3MNR; 3O0I; 3OW6; 3OWB; 3OWD; 3Q6M; 3Q6N; 3QDD; 3QTF; 3R4M; 3R4N; 3R4O; 3R4P; 3R91; 3R92; 3RKZ; 3RLP; 3RLQ; 3RLR; 3T0H; 3T0Z; 3T10; 3T1K; 3T2S; 3TUH; 3VHA; 3VHC; 3VHD; 3WHA; 3WQ9; 4AIF; 4AWO; 4AWP; 4AWQ; 4B7P; 4BQJ; 4CGQ; 4CGU; 4CGV; 4CGW; 4CWF; 4CWN; 4CWO; 4CWP; 4CWQ; 4CWR; 4CWS; 4CWT; 4EEH; 4EFT; 4EFU; 4EGH; 4EGI; 4EGK; 4FCP; 4FCQ; 4FCR; 4HY6; 4JQL; 4L8Z; 4L90; 4L91; 4L93; 4L94; 4LWE; 4LWF; 4LWG; 4LWH; 4LWI; 4NH7; 4NH8; 4O04; 4O05; 4O07; 4O09; 4O0B; 4R3M; 4U93; 4W7T; 4XIP; 4XIQ; 4XIR; 4XIT
 15.6%
15 RARA P10276 Retinoic acid receptor alpha hsa04659; hsa04915; hsa05200; hsa05202; hsa05221 1DKF; 1DSZ; 3A9E; 3KMR; 3KMZ; 4DQM 15.0%
16 CYTH2 Q99418 Cytohesin-2 hsa04072; hsa04144 1PBV; 1R8M; 1R8Q; 1R8S; 1S9D; 4JMI; 4JMO; 4JWL; 4JXH; 4L5M 14.6%
17 RXRA P19793 Retinoic acid receptor RXR-alpha hsa03320; hsa04151; hsa04659; hsa04919; hsa04920; hsa04928; hsa04932; hsa04976; hsa05160; hsa05200; hsa05202; hsa05216; hsa05222; hsa05223; hsa05226 14.1%
18 EDNRA P25101 Endothelin-1 receptor hsa04020; hsa04022; hsa04024; hsa04080; hsa04270; hsa04924; hsa05200 NA 13.9%
19 CELA1 Q9UNI1 Chymotrypsin-like elastase family member 1 NA NA 13.8%
20 NR3C2 P08235 Mineralocorticoid receptor hsa04960 1Y9R; 1YA3; 2A3I; 2AA2; 2AA5; 2AA6; 2AA7; 2AAX; 2AB2; 2ABI; 2OAX; 3VHU; 3VHV; 3WFF; 3WFG; 4PF3; 4TNT 13.6%


  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.