Prediction : 2-4-34-dichlorobenzoylpiperazin-1-ium-1-yl-1-2r-2-methylpiperidinoethanone - 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 = 399.380 
logP = 1.743 
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 20.327
Indomethacin0.315
Compound 10.295
Iodipamide0.267
Phenylbutazone0.200
Salicylic acid0.200
Diiodosalicylic acid0.196
L-Thyroxine0.191
Azapropazone0.188
Dansyl-L-asparagine0.162
R-Warfarin0.153
CMPF0.101
Site 2_IIIA
Diazepam0.229
L-Thyroxine0.191
Diflunisal0.186
(S)-Ibuprofen0.182
Dansyl-L-norvaline0.173
Propofol0.160
Dansyl-L-sarcosine0.159
Indoxyl sulphate0.090
Site 3_IB
Azapropazone0.188
Bilirubin0.146
Compound 30.117
Fusidic acid0.104

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Chemical structure