Prediction : 2-besylethylamino-n-5-tert-butyl-2-4-fluorophenylpyrazol-3-ylacetamide - 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: Albumin ligand (prediction accuracy: 92.1%), binding site 1 (prediction accuracy: 80.0%)




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





Calculated physicochemical properties:

Molecular Weight = 458.610 
logP = 5.056 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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-asparagine0.301
Indomethacin0.272
Compound 20.269
Azapropazone0.263
Compound 10.259
Iodipamide0.187
Phenylbutazone0.173
L-Thyroxine0.167
Diiodosalicylic acid0.131
Salicylic acid0.123
CMPF0.111
R-Warfarin0.108
Site 2_IIIA
Dansyl-L-sarcosine0.311
Dansyl-L-norvaline0.308
Diazepam0.206
L-Thyroxine0.167
Diflunisal0.163
Indoxyl sulphate0.147
Propofol0.126
(S)-Ibuprofen0.115
Site 3_IB
Azapropazone0.269
Compound 30.215
Bilirubin0.184
Fusidic acid0.065

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Chemical structure