QuartataWeb
Home  |   About  |   Theory  |   Tutorials  |   FAQ  |   Bahar Lab  |   Statistics
 

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: P17538
No. Gene UniProt ID Protein Name Pathway PDB
1 CTRB1 P17538 Chymotrypsinogen B hsa04972; hsa04974 NA


16 known interactions (drugs) of input target (CTRB1): Chymotrypsinogen B
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Experimental SmallMoleculeDrug DB08565 L-1-naphthyl-2-acetamido-ethane boronic acid Thumb
2 Experimental SmallMoleculeDrug DB01662 Trans-O-Hydroxy-Alpha-Methyl Cinnamate Thumb
3 Experimental SmallMoleculeDrug DB07749 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE Thumb
4 Experimental SmallMoleculeDrug DB07668 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID Thumb
5 Experimental SmallMoleculeDrug DB07380 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) Thumb
6 Experimental SmallMoleculeDrug DB07383 N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE Thumb
7 Experimental SmallMoleculeDrug DB08693 L-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid Thumb
8 Experimental SmallMoleculeDrug DB08692 D-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid Thumb
9 Experimental SmallMoleculeDrug DB01704 2,4-Dihydroxy-Trans Cinnamic Acid Thumb
10 Approved;
Investigational;
Withdrawn		 BiotechDrug DB06692 Aprotinin Thumb
11 Experimental SmallMoleculeDrug DB08374 (3S)-3-Amino-1-chloro-4-phenyl-2-butanone Thumb
12 Experimental SmallMoleculeDrug DB03976 Phosphorylisopropane Thumb
13 Experimental SmallMoleculeDrug DB08119 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) Thumb
14 Experimental SmallMoleculeDrug DB07899 (2S) N-acetyl-L-alanyl-αL-phenylalanyl-chloroethylketone Thumb
15 Experimental SmallMoleculeDrug DB01963 Phenylethane Boronic Acid Thumb
16 Experimental SmallMoleculeDrug DB08566 D-1-naphthyl-2-acetamido-ethane boronic acid Thumb


20 predicted interactions (drugs) of input target (CTRB1): Chymotrypsinogen B
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image Confidence score
1 Approved;
Investigational		 SmallMoleculeDrug DB11638 Artenimol Thumb 38.5%
2 Approved SmallMoleculeDrug DB00570 Vinblastine Thumb 25.6%
3 Approved BiotechDrug DB00031 Tenecteplase Thumb 24.7%
4 Investigational SmallMoleculeDrug DB06266 Lonidamine Thumb 22.3%
5 Experimental SmallMoleculeDrug DB02621 Latrunculin A Thumb 22.2%
6 Approved;
Investigational		 SmallMoleculeDrug DB00905 Bimatoprost Thumb 22.2%
7 Approved BiotechDrug DB00041 Aldesleukin Thumb 22.0%
8 Investigational SmallMoleculeDrug DB06346 Fiboflapon Thumb 21.9%
9 Approved;
Investigational		 SmallMoleculeDrug DB09130 Copper Thumb 21.5%
10 Approved;
Investigational		 BiotechDrug DB00048 Collagenase clostridium histolyticum Thumb 21.5%
11 Approved;
Vet approved		 SmallMoleculeDrug DB01160 Dinoprost Tromethamine Thumb 20.9%
12 Experimental SmallMoleculeDrug DB03220 FR233623 Thumb 20.5%
13 Investigational BiotechDrug DB06162 Lumiliximab Thumb 20.3%
14 Investigational SmallMoleculeDrug DB04929 DG031 Thumb 20.2%
15 Approved;
Investigational;
Nutraceutical		 SmallMoleculeDrug DB00167 L-Isoleucine Thumb 20.1%
16 Investigational SmallMoleculeDrug DB06281 Torcetrapib Thumb 19.7%
17 Experimental SmallMoleculeDrug DB02039 S-Acetyl-Cysteine Thumb 19.5%
18 Investigational SmallMoleculeDrug DB05484 MDX-018 Thumb 19.4%
19 Experimental SmallMoleculeDrug DB04792 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL Thumb 19.0%
20 Experimental SmallMoleculeDrug DB06732 beta-Naphthoflavone Thumb 18.8%


  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.