Prediction : 1-4-ethoxybenzyl-4-2-nitro-4-piperidinosulfonyl-phenylpiperazine - 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 = 488.670 
logP = 4.319 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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-asparagine0.363
Indomethacin0.212
Compound 20.204
Compound 10.200
Azapropazone0.194
L-Thyroxine0.193
Iodipamide0.190
Phenylbutazone0.180
Diiodosalicylic acid0.132
Salicylic acid0.129
R-Warfarin0.115
CMPF0.078
Site 2_IIIA
Dansyl-L-norvaline0.409
Dansyl-L-sarcosine0.363
L-Thyroxine0.193
Diazepam0.181
Indoxyl sulphate0.150
Diflunisal0.142
Propofol0.133
(S)-Ibuprofen0.106
Site 3_IB
Azapropazone0.194
Compound 30.192
Bilirubin0.157
Fusidic acid0.094

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Chemical structure