Prediction : n-4-methyl-5-2-phenylacetylamino-2-pyridyl-2-furamide - 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 = 335.390 
logP = 2.704 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 10.311
Compound 20.311
Phenylbutazone0.290
Iodipamide0.285
Indomethacin0.259
CMPF0.225
Azapropazone0.220
R-Warfarin0.212
L-Thyroxine0.188
Dansyl-L-asparagine0.149
Salicylic acid0.123
Diiodosalicylic acid0.120
Site 2_IIIA
Diazepam0.251
L-Thyroxine0.188
(S)-Ibuprofen0.173
Dansyl-L-norvaline0.144
Indoxyl sulphate0.139
Dansyl-L-sarcosine0.134
Diflunisal0.124
Propofol0.120
Site 3_IB
Azapropazone0.221
Compound 30.205
Bilirubin0.164
Fusidic acid0.072

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Chemical structure