Prediction : e-n-2-cyclohexen-1-ylethyl-3-4-methoxyphenylacrylamide - 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 = 285.420 
logP = 3.817 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
L-Thyroxine0.257
Compound 20.230
Iodipamide0.225
Indomethacin0.220
Azapropazone0.210
Compound 10.199
Salicylic acid0.185
Phenylbutazone0.182
Diiodosalicylic acid0.174
R-Warfarin0.168
Dansyl-L-asparagine0.127
CMPF0.086
Site 2_IIIA
L-Thyroxine0.257
Propofol0.183
Diflunisal0.176
(S)-Ibuprofen0.149
Diazepam0.141
Dansyl-L-norvaline0.135
Indoxyl sulphate0.111
Dansyl-L-sarcosine0.106
Site 3_IB
Fusidic acid0.235
Bilirubin0.187
Azapropazone0.187
Compound 30.115

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Chemical structure