Prediction : 2-2-2-26-diketo-13-dimethyl-9h-purin-7-ium-7-ylacetylhydrazonomethylphenoxyacetate - 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 = 414.420 
logP = -0.587 
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
Indomethacin0.271
Azapropazone0.267
L-Thyroxine0.211
Compound 10.199
Compound 20.197
Diiodosalicylic acid0.195
Salicylic acid0.190
Iodipamide0.189
Phenylbutazone0.157
Dansyl-L-asparagine0.154
CMPF0.146
R-Warfarin0.142
Site 2_IIIA
L-Thyroxine0.211
Diflunisal0.195
Diazepam0.161
Propofol0.149
Dansyl-L-norvaline0.144
(S)-Ibuprofen0.142
Dansyl-L-sarcosine0.139
Indoxyl sulphate0.120
Site 3_IB
Azapropazone0.274
Bilirubin0.160
Compound 30.151
Fusidic acid0.102

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Chemical structure