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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: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P56817
No. Gene UniProt ID Protein Name Pathway PDB
1 BACE1 P56817 Beta-secretase 1 hsa05010
1FKN; 1M4H; 1PY1; 1SGZ; 1TQF; 1UJJ; 1UJK; 1W50; 1W51; 1XN2; 1XN3; 1XS7; 1YM2; 1YM4; 2B8L; 2B8V; 2F3E; 2F3F; 2FDP; 2G94; 2HIZ; 2HM1; 2IQG; 2IRZ; 2IS0; 2NTR; 2OAH; 2OF0; 2OHK; 2OHL; 2OHM; 2OHN; 2OHP; 2OHQ; 2OHR; 2OHS; 2OHT; 2OHU; 2P4J; 2P83; 2P8H; 2PH6; 2PH8; 2Q11; 2Q15; 2QK5; 2QMD; 2QMF; 2QMG; 2QP8; 2QU2; 2QU3; 2QZK; 2QZL; 2VA5; 2VA6; 2VA7; 2VIE; 2VIJ; 2VIY; 2VIZ; 2VJ6; 2VJ7; 2VJ9; 2VKM; 2VNM; 2VNN; 2WEZ; 2WF0; 2WF1; 2WF2; 2WF3; 2WF4; 2WJO; 2XFI; 2XFJ; 2XFK; 2ZDZ; 2ZE1; 2ZHR; 2ZHS; 2ZHT; 2ZHU; 2ZHV; 2ZJH; 2ZJI; 2ZJJ; 2ZJK; 2ZJL; 2ZJM; 2ZJN; 3BRA; 3BUF; 3BUG; 3BUH; 3CIB; 3CIC; 3CID; 3CKP; 3CKR; 3DM6; 3DUY; 3DV1; 3DV5; 3EXO; 3FKT; 3H0B; 3HVG; 3HW1; 3I25; 3IGB; 3IN3; 3IN4; 3IND; 3INE; 3INF; 3INH; 3IVH; 3IVI; 3IXJ; 3IXK; 3K5C; 3K5D; 3K5F; 3K5G; 3KMX; 3KMY; 3KN0; 3KYR; 3L38; 3L3A; 3L58; 3L59; 3L5B; 3L5C; 3L5D; 3L5E; 3L5F; 3LHG; 3LNK; 3LPI; 3LPJ; 3LPK; 3MSJ; 3MSK; 3MSL; 3N4L; 3NSH; 3OHF; 3OHH; 3OOZ; 3PI5; 3QBH; 3QI1; 3R1G; 3R2F; 3RSV; 3RSX; 3RTH; 3RTM; 3RTN; 3RU1; 3RVI; 3S2O; 3S7L; 3S7M; 3SKF; 3SKG; 3TPJ; 3TPL; 3TPP; 3TPR; 3U6A; 3UDH; 3UDJ; 3UDK; 3UDM; 3UDN; 3UDP; 3UDQ; 3UDR; 3UDY; 3UFL; 3UQP; 3UQR; 3UQU; 3UQW; 3UQX; 3VEU; 3VF3; 3VG1; 3VV6; 3VV7; 3VV8; 3WB4; 3WB5; 3ZMG; 3ZOV; 4ACU; 4ACX; 4AZY; 4B00; 4B05; 4B0Q; 4B1C; 4B1D; 4B1E; 4B70; 4B72; 4B77; 4B78; 4BEK; 4BFD; 4D83; 4D85; 4D88; 4D89; 4D8C; 4DH6; 4DI2; 4DJU; 4DJV; 4DJW; 4DJX; 4DJY; 4DPF; 4DPI; 4DUS; 4DV9; 4DVF; 4EWO; 4EXG; 4FCO; 4FGX; 4FM7; 4FM8; 4FRI; 4FRJ; 4FRK; 4FRS; 4FS4; 4FSE; 4FSL; 4GID; 4GMI; 4H1E; 4H3F; 4H3G; 4H3I; 4H3J; 4HA5; 4HZT; 4I0D; 4I0E; 4I0F; 4I0G; 4I0H; 4I0I; 4I0J; 4I0Z; 4I10; 4I11; 4I12; 4I1C; 4IVS; 4IVT; 4J0P; 4J0T; 4J0V; 4J0Y; 4J0Z; 4J17; 4J1C; 4J1E; 4J1F; 4J1H; 4J1I; 4J1K; 4JOO; 4JP9; 4JPC; 4JPE; 4K8S; 4K9H; 4KE0; 4KE1; 4L7G; 4L7H; 4L7J; 4LC7; 4LXA; 4LXK; 4LXM; 4N00; 4PZW; 4PZX; 4R5N; 4R8Y; 4R91; 4R92; 4R93; 4R95; 4RCD; 4RCE; 4RCF; 4RRN; 4RRO; 4RRS; 4TRW; 4TRY; 4TRZ; 4WTU; 4WY1; 4WY6; 4X2L; 4X7I; 4XKX; 4XXS; 4YBI; 4ZPE; 4ZPF; 4ZPG; 4ZSM; 4ZSP; 4ZSQ; 4ZSR; 5CLM

28 known interactions (drugs) of input target (BACE1): Beta-secretase 1
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
1 Experimental SmallMoleculeDrug DB07736 (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide Thumb
2 Experimental SmallMoleculeDrug DB07994 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE Thumb
3 Experimental SmallMoleculeDrug DB07346 4-(2-aminoethyl)-2-ethylphenol Thumb
4 Experimental SmallMoleculeDrug DB06930 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide Thumb
5 Experimental SmallMoleculeDrug DB07415 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine Thumb
6 Experimental SmallMoleculeDrug DB07206 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE Thumb
7 Experimental SmallMoleculeDrug DB07019 N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE Thumb
8 Investigational SmallMoleculeDrug DB06073 CTS-21166 Thumb
9 Investigational SmallMoleculeDrug DB12285 Verubecestat Thumb
10 Experimental SmallMoleculeDrug DB07735 N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide Thumb
11 Experimental SmallMoleculeDrug DB07519 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one Thumb
12 Experimental SmallMoleculeDrug DB07284 N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE Thumb
13 Experimental SmallMoleculeDrug DB07345 4-(2-aminoethyl)-2-cyclohexylphenol Thumb
14 Experimental SmallMoleculeDrug DB07738 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide Thumb
15 Experimental SmallMoleculeDrug DB07993 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE Thumb
16 Experimental SmallMoleculeDrug DB07535 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one Thumb
17 Experimental SmallMoleculeDrug DB07303 N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE Thumb
19 Experimental SmallMoleculeDrug DB07175 N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide Thumb
20 Experimental SmallMoleculeDrug DB02378 MMI-175 Thumb
21 Experimental SmallMoleculeDrug DB07737 (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide Thumb
22 Experimental SmallMoleculeDrug DB07734 N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide Thumb
23 Experimental SmallMoleculeDrug DB07573 (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol Thumb
24 Experimental SmallMoleculeDrug DB07281 N~3~-BENZYLPYRIDINE-2,3-DIAMINE Thumb
25 Experimental SmallMoleculeDrug DB07245 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE Thumb
26 Experimental SmallMoleculeDrug DB07089 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide Thumb
27 Experimental SmallMoleculeDrug DB07874 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one Thumb
28 Experimental SmallMoleculeDrug DB07110 4-(4-FLUOROBENZYL)PIPERIDINE Thumb

20 predicted interactions (drugs) of input target (BACE1): Beta-secretase 1
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
Image Confidence score
1 Approved;
SmallMoleculeDrug DB12010 Fostamatinib Thumb 45.1%
2 Approved SmallMoleculeDrug DB00852 Pseudoephedrine Thumb 41.6%
3 Approved;
SmallMoleculeDrug DB11638 Artenimol Thumb 36.3%
4 Approved;
Vet approved
SmallMoleculeDrug DB00281 Lidocaine Thumb 35.1%
5 Approved SmallMoleculeDrug DB00454 Pethidine Thumb 34.5%
6 Approved SmallMoleculeDrug DB00514 Dextromethorphan Thumb 33.9%
7 Approved SmallMoleculeDrug DB01592 Iron Thumb 33.4%
8 Approved;
SmallMoleculeDrug DB00907 Cocaine Thumb 32.8%
9 Experimental SmallMoleculeDrug DB07168 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile Thumb 31.1%
10 Approved SmallMoleculeDrug DB03754 Tromethamine Thumb 29.0%
11 Approved SmallMoleculeDrug DB00674 Galantamine Thumb 28.8%
12 Approved SmallMoleculeDrug DB00435 Nitric Oxide Thumb 28.7%
13 Approved;
SmallMoleculeDrug DB09568 Omega-3-carboxylic acids Thumb 27.7%
14 Experimental;
SmallMoleculeDrug DB01873 Epothilone D Thumb 27.5%
15 Approved;
SmallMoleculeDrug DB00143 Glutathione Thumb 27.4%
16 Approved;
SmallMoleculeDrug DB00571 Propranolol Thumb 27.3%
17 Approved;
SmallMoleculeDrug DB11995 Avatrombopag Thumb 27.1%
18 Approved;
SmallMoleculeDrug DB00156 L-Threonine Thumb 27.0%
19 Investigational SmallMoleculeDrug DB04856 Dexloxiglumide Thumb 26.5%
20 Approved SmallMoleculeDrug DB08877 Ruxolitinib Thumb 26.3%


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.


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.