Prediction : 3-23-dimethylphenoxy-n-2-iodophenylpropionamide - 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 = 395.260 
logP = 4.249 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Iodipamide0.442
L-Thyroxine0.323
Phenylbutazone0.298
Indomethacin0.287
Diiodosalicylic acid0.287
Compound 20.253
Salicylic acid0.234
Compound 10.233
Dansyl-L-asparagine0.208
Azapropazone0.204
R-Warfarin0.166
CMPF0.113
Site 2_IIIA
L-Thyroxine0.323
Propofol0.233
Diazepam0.220
Dansyl-L-norvaline0.213
Diflunisal0.203
Dansyl-L-sarcosine0.202
(S)-Ibuprofen0.190
Indoxyl sulphate0.147
Site 3_IB
Azapropazone0.210
Bilirubin0.117
Compound 30.112
Fusidic acid0.110

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Chemical structure