Prediction : 4-1-benzylpiperidin-1-ium-4-ylcarbamoylpiperidine-1-carboxylic-acid-222-trifluoroethyl-ester - 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 = 428.530 
logP = 1.044 
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 20.357
Compound 10.340
Iodipamide0.271
Indomethacin0.234
Phenylbutazone0.230
L-Thyroxine0.221
Salicylic acid0.204
Azapropazone0.196
Diiodosalicylic acid0.189
Dansyl-L-asparagine0.181
R-Warfarin0.147
CMPF0.146
Site 2_IIIA
(S)-Ibuprofen0.223
L-Thyroxine0.221
Diflunisal0.190
Propofol0.189
Dansyl-L-norvaline0.175
Diazepam0.166
Dansyl-L-sarcosine0.135
Indoxyl sulphate0.083
Site 3_IB
Azapropazone0.202
Fusidic acid0.167
Bilirubin0.126
Compound 30.114

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Chemical structure