Prediction : n-1-methylbenzimidazol-2-yl-3-trifluoromethylbenzamide - 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 = 319.310 
logP = 3.820 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Azapropazone0.347
Compound 20.327
Compound 10.305
Iodipamide0.299
Indomethacin0.294
Phenylbutazone0.278
Salicylic acid0.226
Diiodosalicylic acid0.210
Dansyl-L-asparagine0.168
L-Thyroxine0.163
CMPF0.144
R-Warfarin0.132
Site 2_IIIA
Diflunisal0.219
(S)-Ibuprofen0.198
Diazepam0.192
Indoxyl sulphate0.174
Dansyl-L-norvaline0.170
Dansyl-L-sarcosine0.166
L-Thyroxine0.163
Propofol0.157
Site 3_IB
Azapropazone0.344
Compound 30.179
Bilirubin0.146
Fusidic acid0.093

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Chemical structure