Prediction : n-4-acetamidophenyl-2-4-fluorophenylsulfonyl-methyl-aminoacetamide - 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 = 379.450 
logP = 1.647 
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
Dansyl-L-asparagine0.460
Phenylbutazone0.221
Iodipamide0.208
Compound 20.202
Compound 10.198
Indomethacin0.121
Azapropazone0.117
L-Thyroxine0.103
Diiodosalicylic acid0.096
Salicylic acid0.088
CMPF0.070
R-Warfarin0.056
Site 2_IIIA
Dansyl-L-sarcosine0.558
Dansyl-L-norvaline0.483
Diazepam0.199
Diflunisal0.129
Indoxyl sulphate0.123
L-Thyroxine0.103
(S)-Ibuprofen0.086
Propofol0.073
Site 3_IB
Compound 30.162
Azapropazone0.120
Bilirubin0.111
Fusidic acid0.060

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Chemical structure