Prediction : n-2-3-chlorophenylsulfonylaminoethyl-234-trimethoxy-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 2 (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 = 428.930 
logP = 2.408 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Indomethacin0.274
Dansyl-L-asparagine0.265
Compound 20.204
Compound 10.200
Salicylic acid0.198
L-Thyroxine0.192
Diiodosalicylic acid0.188
Azapropazone0.174
Iodipamide0.132
R-Warfarin0.120
Phenylbutazone0.088
CMPF0.074
Site 2_IIIA
Dansyl-L-sarcosine0.298
Dansyl-L-norvaline0.272
Diflunisal0.196
L-Thyroxine0.192
Diazepam0.159
Propofol0.152
(S)-Ibuprofen0.119
Indoxyl sulphate0.118
Site 3_IB
Compound 30.159
Azapropazone0.159
Bilirubin0.142
Fusidic acid0.110

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Chemical structure