Prediction : 2-5-amino-1h-124-triazol-3-ylthio-1-4-mesylpiperazinoethanone - 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 = 320.450 
logP = -0.541 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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-asparagine0.209
Azapropazone0.171
Compound 10.112
Compound 20.109
Indomethacin0.102
Iodipamide0.102
Salicylic acid0.095
L-Thyroxine0.094
Phenylbutazone0.090
Diiodosalicylic acid0.085
CMPF0.074
R-Warfarin0.066
Site 2_IIIA
Dansyl-L-sarcosine0.230
Dansyl-L-norvaline0.214
Diazepam0.126
Indoxyl sulphate0.120
L-Thyroxine0.094
Diflunisal0.093
(S)-Ibuprofen0.074
Propofol0.061
Site 3_IB
Azapropazone0.176
Compound 30.143
Bilirubin0.107
Fusidic acid0.066

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Chemical structure