Prediction : 2-4-benzylsulfonylaminopiperidino-n-methyl-acetamide - 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 = 325.480 
logP = 0.327 
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
Dansyl-L-asparagine0.301
Phenylbutazone0.216
Iodipamide0.211
Compound 20.191
Azapropazone0.187
Indomethacin0.182
L-Thyroxine0.181
Compound 10.174
Salicylic acid0.162
Diiodosalicylic acid0.152
R-Warfarin0.123
CMPF0.086
Site 2_IIIA
Dansyl-L-norvaline0.281
Dansyl-L-sarcosine0.252
L-Thyroxine0.181
Diazepam0.176
(S)-Ibuprofen0.168
Propofol0.158
Diflunisal0.146
Indoxyl sulphate0.089
Site 3_IB
Azapropazone0.199
Compound 30.158
Bilirubin0.118
Fusidic acid0.079

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Chemical structure