Prediction : n-4-1r-1-p-anisylcarbamoylaminoethylphenylpropionamide - 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 = 355.480 
logP = 2.685 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Compound 20.327
Iodipamide0.326
Indomethacin0.323
Compound 10.319
L-Thyroxine0.306
Phenylbutazone0.282
Salicylic acid0.226
Dansyl-L-asparagine0.220
Azapropazone0.218
Diiodosalicylic acid0.208
R-Warfarin0.175
CMPF0.129
Site 2_IIIA
L-Thyroxine0.306
Propofol0.267
Diazepam0.250
(S)-Ibuprofen0.232
Dansyl-L-norvaline0.216
Dansyl-L-sarcosine0.214
Diflunisal0.207
Indoxyl sulphate0.177
Site 3_IB
Azapropazone0.219
Bilirubin0.121
Compound 30.117
Fusidic acid0.104

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Chemical structure