Prediction : e-3-benzylamino-1-p-tolylbut-2-en-1-one - 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 = 265.380 
logP = 3.772 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Salicylic acid0.247
Compound 20.237
Compound 10.232
Indomethacin0.220
Diiodosalicylic acid0.211
Iodipamide0.206
Azapropazone0.176
L-Thyroxine0.173
R-Warfarin0.151
CMPF0.149
Phenylbutazone0.140
Dansyl-L-asparagine0.104
Site 2_IIIA
(S)-Ibuprofen0.268
Propofol0.231
Diflunisal0.198
L-Thyroxine0.173
Diazepam0.163
Dansyl-L-sarcosine0.111
Dansyl-L-norvaline0.103
Indoxyl sulphate0.099
Site 3_IB
Fusidic acid0.172
Azapropazone0.151
Bilirubin0.134
Compound 30.077

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Chemical structure