Prediction : 1-1-1r-14-dimethylpent-4-enylpiperidin-1-ium-4-yl-n-phenethyl-isonipecotamide - 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 = 412.710 
logP = 2.673 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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 20.347
Compound 10.338
L-Thyroxine0.272
Phenylbutazone0.269
Iodipamide0.262
Indomethacin0.217
Azapropazone0.205
Dansyl-L-asparagine0.183
Salicylic acid0.183
R-Warfarin0.180
Diiodosalicylic acid0.168
CMPF0.137
Site 2_IIIA
L-Thyroxine0.272
(S)-Ibuprofen0.266
Propofol0.243
Dansyl-L-norvaline0.168
Diazepam0.167
Diflunisal0.160
Dansyl-L-sarcosine0.124
Indoxyl sulphate0.066
Site 3_IB
Azapropazone0.186
Fusidic acid0.179
Bilirubin0.125
Compound 30.082

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Chemical structure