Prediction : n-4-bromo-3-methyl-phenyl-4-tosylaminobenzamide - 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 = 459.390 
logP = 5.296 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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-asparagine0.350
Iodipamide0.315
Compound 10.254
Compound 20.253
Phenylbutazone0.209
Indomethacin0.198
Salicylic acid0.170
Diiodosalicylic acid0.160
Azapropazone0.158
L-Thyroxine0.133
CMPF0.110
R-Warfarin0.088
Site 2_IIIA
Dansyl-L-sarcosine0.405
Dansyl-L-norvaline0.364
Diazepam0.185
Diflunisal0.163
(S)-Ibuprofen0.136
L-Thyroxine0.133
Indoxyl sulphate0.124
Propofol0.105
Site 3_IB
Compound 30.188
Azapropazone0.157
Bilirubin0.129
Fusidic acid0.071

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Chemical structure