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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: P23141
No. Gene UniProt ID Protein Name Pathway PDB
1 CES1 P23141 Liver carboxylesterase 1 hsa00983; hsa01100 1MX1; 1MX5; 1MX9; 1YA4; 1YA8; 1YAH; 1YAJ; 2DQY; 2DQZ; 2DR0; 2H7C; 2HRQ; 2HRR; 3K9B; 4AB1


19 known interactions (drugs) of input target (CES1): Liver carboxylesterase 1
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
Image
1 Experimental SmallMoleculeDrug DB04795 Thenoyltrifluoroacetone Thumb
2 Approved SmallMoleculeDrug DB00454 Pethidine Thumb
3 Approved;
Investigational
SmallMoleculeDrug DB01599 Probucol Thumb
4 Experimental SmallMoleculeDrug DB08224 (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL Thumb
5 Approved;
Illicit;
Investigational;
Withdrawn
SmallMoleculeDrug DB00647 Dextropropoxyphene Thumb
6 Approved SmallMoleculeDrug DB04838 Cyclandelate Thumb
7 Experimental SmallMoleculeDrug DB04509 N-Methylnaloxonium Thumb
8 Approved;
Illicit;
Investigational
SmallMoleculeDrug DB01452 Heroin Thumb
9 Experimental SmallMoleculeDrug DB03721 N-acetyl-alpha-neuraminic acid Thumb
10 Experimental SmallMoleculeDrug DB07821 (1R)-1,2,2-trimethylpropyl (R)-methylphosphinate Thumb
11 Approved SmallMoleculeDrug DB00198 Oseltamivir Thumb
12 Investigational;
Withdrawn
SmallMoleculeDrug DB00382 Tacrine Thumb
13 Approved SmallMoleculeDrug DB02659 Cholic Acid Thumb
14 Approved;
Illicit
SmallMoleculeDrug DB00907 Cocaine Thumb
15 Experimental SmallMoleculeDrug DB02161 Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester Thumb
16 Experimental SmallMoleculeDrug DB03056 4-Piperidino-Piperidine Thumb
17 Investigational SmallMoleculeDrug DB06442 Avasimibe Thumb
18 Approved;
Investigational
SmallMoleculeDrug DB00583 L-Carnitine Thumb
19 Approved;
Vet approved
SmallMoleculeDrug DB01183 Naloxone Thumb


20 predicted interactions (drugs) of input target (CES1): Liver carboxylesterase 1
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
Image Confidence score
1 Approved;
Investigational
SmallMoleculeDrug DB06738 Ketobemidone Thumb 36.1%
2 Approved;
Nutraceutical
SmallMoleculeDrug DB00149 L-Leucine Thumb 35.0%
3 Approved SmallMoleculeDrug DB06204 Tapentadol Thumb 34.9%
4 Approved SmallMoleculeDrug DB00514 Dextromethorphan Thumb 34.5%
5 Experimental SmallMoleculeDrug DB04464 N-Formylmethionine Thumb 32.8%
6 Approved SmallMoleculeDrug DB00321 Amitriptyline Thumb 31.9%
7 Approved;
Investigational;
Vet approved
SmallMoleculeDrug DB13956 Estradiol valerate Thumb 31.7%
8 Approved;
Investigational;
Nutraceutical
SmallMoleculeDrug DB00144 Phosphatidyl serine Thumb 30.2%
9 Approved;
Investigational
SmallMoleculeDrug DB01209 Dezocine Thumb 30.1%
10 Investigational SmallMoleculeDrug DB05046 V1003 Thumb 30.0%
11 Illicit;
Investigational;
Vet approved
SmallMoleculeDrug DB01535 Carfentanil Thumb 28.5%
12 Approved;
Vet approved
SmallMoleculeDrug DB00252 Phenytoin Thumb 28.2%
13 Approved;
Investigational
SmallMoleculeDrug DB14011 Nabiximols Thumb 27.7%
14 Approved SmallMoleculeDrug DB00675 Tamoxifen Thumb 27.0%
15 Approved;
Investigational
SmallMoleculeDrug DB11186 Pentoxyverine Thumb 26.9%
16 Approved SmallMoleculeDrug DB00333 Methadone Thumb 26.4%
17 Approved;
Investigational
SmallMoleculeDrug DB00708 Sufentanil Thumb 26.3%
18 Investigational SmallMoleculeDrug DB05509 LI-301 Thumb 25.1%
19 Approved;
Investigational
SmallMoleculeDrug DB09061 Cannabidiol Thumb 24.9%
20 Approved SmallMoleculeDrug DB06800 Methylnaltrexone Thumb 24.7%



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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.