Prediction : n-1s-1-benzyl-2-keto-2-piperidino-ethyl-4-methoxy-benzamide - 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 1 (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 = 366.500 
logP = 3.351 
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
Compound 20.416
Compound 10.406
L-Thyroxine0.377
Indomethacin0.369
Iodipamide0.237
R-Warfarin0.230
Salicylic acid0.224
Azapropazone0.212
Diiodosalicylic acid0.208
Phenylbutazone0.186
Dansyl-L-asparagine0.152
CMPF0.150
Site 2_IIIA
L-Thyroxine0.377
(S)-Ibuprofen0.229
Propofol0.223
Diflunisal0.217
Diazepam0.191
Dansyl-L-norvaline0.161
Dansyl-L-sarcosine0.133
Indoxyl sulphate0.124
Site 3_IB
Azapropazone0.218
Bilirubin0.167
Fusidic acid0.129
Compound 30.114

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Chemical structure