Prediction : 1-1-1s-2-4-hydroxyphenyl-1-methyl-ethyl-4-piperidyl-n-3-pyridylmethylpiperidin-1-ium-4-carboxamide - 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 = 437.670 
logP = 0.998 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 20.443
Compound 10.432
Indomethacin0.361
L-Thyroxine0.307
Azapropazone0.266
Iodipamide0.262
Phenylbutazone0.250
R-Warfarin0.215
Dansyl-L-asparagine0.196
Salicylic acid0.191
Diiodosalicylic acid0.179
CMPF0.136
Site 2_IIIA
L-Thyroxine0.307
(S)-Ibuprofen0.241
Propofol0.223
Dansyl-L-norvaline0.192
Diflunisal0.189
Indoxyl sulphate0.173
Dansyl-L-sarcosine0.156
Diazepam0.150
Site 3_IB
Azapropazone0.274
Compound 30.170
Bilirubin0.167
Fusidic acid0.145

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Chemical structure