Prediction : n-2-4-dimethylaminomethylphenylbenzyl-3-3-4-pyridyl-124-oxadiazol-5-ylpropionamide - 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 = 441.580 
logP = 2.929 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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 10.325
Compound 20.318
Azapropazone0.241
Phenylbutazone0.240
Indomethacin0.236
Iodipamide0.216
Dansyl-L-asparagine0.165
L-Thyroxine0.143
R-Warfarin0.130
CMPF0.123
Salicylic acid0.120
Diiodosalicylic acid0.117
Site 2_IIIA
Diazepam0.171
Diflunisal0.169
Dansyl-L-norvaline0.167
Dansyl-L-sarcosine0.144
L-Thyroxine0.143
(S)-Ibuprofen0.140
Indoxyl sulphate0.130
Propofol0.101
Site 3_IB
Azapropazone0.241
Bilirubin0.218
Compound 30.188
Fusidic acid0.097

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Chemical structure