Prediction : 2-cyanoacetimidic-acid-ethyl-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 = 112.150 
logP = 0.484 
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 acid0.100
L-Thyroxine0.084
Diiodosalicylic acid0.078
Compound 20.063
Indomethacin0.062
Compound 10.061
Iodipamide0.057
Dansyl-L-asparagine0.056
Azapropazone0.046
CMPF0.045
R-Warfarin0.043
Phenylbutazone0.028
Site 2_IIIA
(S)-Ibuprofen0.137
Propofol0.136
L-Thyroxine0.084
Diflunisal0.066
Dansyl-L-norvaline0.061
Indoxyl sulphate0.048
Diazepam0.045
Dansyl-L-sarcosine0.044
Site 3_IB
Fusidic acid0.139
Azapropazone0.048
Bilirubin0.038
Compound 30.021

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Chemical structure