Prediction : 2-ethoxyacetic-acid-ethyl-ester - albumin

 Predict more albumin - ligand interactions now!

Reference

When using this server please cite the following paper:

Zsila F, Bikadi Z, Malik D, Hari P, Pechan I, Berces A, Hazai E.

Evaluation of drug-human serum albumin binding interactions with support vector machine aided online automated docking.

Bioinformatics. 2011 May 18.



Prediction summary

SVM prediction results:


SVM : albumin prediction

Prediction result: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 132.180 
logP = 0.669 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


Ligand Similarity:

In the following tables the similarities of the query compound to the original X-Ray compunds are presented. Similarity is calculated based on Tanimoto fingerprints. The value ranges from 0 to 1, with 1 being identical to the original X-Ray compound.

Site 1_IIA
Salicylic acid0.209
Diiodosalicylic acid0.158
L-Thyroxine0.111
Iodipamide0.090
Dansyl-L-asparagine0.089
Indomethacin0.079
CMPF0.076
Compound 20.064
Compound 10.062
Azapropazone0.053
R-Warfarin0.053
Phenylbutazone0.050
Site 2_IIIA
(S)-Ibuprofen0.170
Diflunisal0.147
Propofol0.119
L-Thyroxine0.111
Dansyl-L-sarcosine0.110
Dansyl-L-norvaline0.098
Indoxyl sulphate0.050
Diazepam0.039
Site 3_IB
Fusidic acid0.145
Azapropazone0.055
Compound 30.034
Bilirubin0.024

Latest Predictions

Chemical structure