Prediction : n-1r-1-13-benzodioxol-5-ylethyl-2-4s-4-34-dimethylphenyl-25-diketo-4-phenyl-imidazolidin-1-ylacetamide - 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 2 (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 = 485.580 
logP = 4.286 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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
L-Thyroxine0.304
Compound 20.283
Indomethacin0.280
Compound 10.278
Azapropazone0.194
R-Warfarin0.186
Dansyl-L-asparagine0.171
Iodipamide0.154
Phenylbutazone0.145
Salicylic acid0.144
Diiodosalicylic acid0.139
CMPF0.135
Site 2_IIIA
L-Thyroxine0.304
Diazepam0.216
(S)-Ibuprofen0.195
Dansyl-L-norvaline0.173
Propofol0.172
Diflunisal0.155
Dansyl-L-sarcosine0.151
Indoxyl sulphate0.107
Site 3_IB
Azapropazone0.204
Bilirubin0.166
Compound 30.126
Fusidic acid0.117

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Chemical structure