Prediction : 2s-2-4-4-nitrophenylpiperazino-n-1s-1-4-sulfamoylphenylethylpropionamide - 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 = 461.600 
logP = 2.284 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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-asparagine0.313
Compound 20.261
Compound 10.255
Phenylbutazone0.227
Iodipamide0.223
Indomethacin0.219
Azapropazone0.192
L-Thyroxine0.181
Diiodosalicylic acid0.129
Salicylic acid0.125
R-Warfarin0.122
CMPF0.095
Site 2_IIIA
Dansyl-L-sarcosine0.338
Dansyl-L-norvaline0.324
Diazepam0.262
L-Thyroxine0.181
(S)-Ibuprofen0.169
Propofol0.161
Indoxyl sulphate0.136
Diflunisal0.126
Site 3_IB
Azapropazone0.186
Bilirubin0.151
Compound 30.147
Fusidic acid0.090

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Chemical structure