Prediction : n-ethyl-n-2-ethyl-isobutylthiocarbonyl-aminoethylthiocarbamic-acid-s-isobutyl-ester - albumin

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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 = 348.640 
logP = 4.462 
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
Dansyl-L-asparagine0.109
Phenylbutazone0.076
Iodipamide0.074
Compound 20.069
Compound 10.067
L-Thyroxine0.061
Azapropazone0.058
Indomethacin0.048
R-Warfarin0.044
Salicylic acid0.042
Diiodosalicylic acid0.035
CMPF0.023
Site 2_IIIA
Dansyl-L-sarcosine0.119
Dansyl-L-norvaline0.108
Diazepam0.084
L-Thyroxine0.061
Propofol0.045
Diflunisal0.042
(S)-Ibuprofen0.041
Indoxyl sulphate0.039
Site 3_IB
Bilirubin0.085
Compound 30.077
Azapropazone0.060
Fusidic acid0.028

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Chemical structure