Prediction : 3-benzyl-9-methyl-6-thioxo-purin-2-one - 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 = 272.360 
logP = 0.848 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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
Indomethacin0.280
Azapropazone0.275
Compound 10.257
Compound 20.249
Salicylic acid0.207
L-Thyroxine0.197
Iodipamide0.194
Diiodosalicylic acid0.194
Dansyl-L-asparagine0.178
CMPF0.154
Phenylbutazone0.153
R-Warfarin0.110
Site 2_IIIA
L-Thyroxine0.197
Diflunisal0.185
(S)-Ibuprofen0.181
Dansyl-L-norvaline0.173
Propofol0.162
Dansyl-L-sarcosine0.161
Indoxyl sulphate0.153
Diazepam0.148
Site 3_IB
Azapropazone0.283
Compound 30.140
Bilirubin0.128
Fusidic acid0.090

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Chemical structure