Prediction : n-2-hydroxy-5-nitro-benzyl-2-phthalimido-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: 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 = 355.330 
logP = 1.346 
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
Compound 20.266
Compound 10.261
Indomethacin0.257
Iodipamide0.229
Salicylic acid0.225
Diiodosalicylic acid0.220
Azapropazone0.213
Dansyl-L-asparagine0.183
Phenylbutazone0.173
L-Thyroxine0.172
R-Warfarin0.140
CMPF0.088
Site 2_IIIA
Diflunisal0.227
Dansyl-L-sarcosine0.207
Dansyl-L-norvaline0.186
Diazepam0.180
L-Thyroxine0.172
Propofol0.170
Indoxyl sulphate0.143
(S)-Ibuprofen0.121
Site 3_IB
Azapropazone0.191
Compound 30.151
Bilirubin0.144
Fusidic acid0.118

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Chemical structure