Prediction : n-cyclopropyl-4-methanesulfonamidobenzamide - 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 2 (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 = 254.340 
logP = 0.911 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Compound 20.336
Compound 10.327
Iodipamide0.281
Dansyl-L-asparagine0.279
Indomethacin0.263
Salicylic acid0.256
Diiodosalicylic acid0.244
Phenylbutazone0.188
L-Thyroxine0.177
Azapropazone0.173
R-Warfarin0.122
CMPF0.104
Site 2_IIIA
Dansyl-L-sarcosine0.305
Dansyl-L-norvaline0.289
Diflunisal0.216
(S)-Ibuprofen0.188
Diazepam0.179
L-Thyroxine0.177
Propofol0.177
Indoxyl sulphate0.161
Site 3_IB
Azapropazone0.172
Compound 30.165
Bilirubin0.124
Fusidic acid0.099

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Chemical structure