Prediction : n-benzyl-n-tert-butyl-3-5z-4-keto-5-piperonylidene-2-thioxo-thiazolidin-3-ylpropionamide - 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 = 482.670 
logP = 4.844 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Azapropazone0.210
L-Thyroxine0.185
Indomethacin0.180
Compound 10.170
Compound 20.168
Iodipamide0.136
Dansyl-L-asparagine0.135
Phenylbutazone0.128
R-Warfarin0.121
Salicylic acid0.110
Diiodosalicylic acid0.108
CMPF0.078
Site 2_IIIA
L-Thyroxine0.185
Diazepam0.137
Diflunisal0.123
Dansyl-L-norvaline0.116
Dansyl-L-sarcosine0.111
Propofol0.107
Indoxyl sulphate0.093
(S)-Ibuprofen0.090
Site 3_IB
Azapropazone0.197
Bilirubin0.179
Compound 30.166
Fusidic acid0.134

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Chemical structure