Prediction : n-34-dibenzoxybenzylideneaminocarbamic-acid-methyl-ester - 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 = 390.470 
logP = 4.797 
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
Salicylic acid0.284
L-Thyroxine0.258
Diiodosalicylic acid0.257
Indomethacin0.218
Azapropazone0.166
Iodipamide0.164
R-Warfarin0.146
Compound 20.135
Compound 10.132
CMPF0.115
Dansyl-L-asparagine0.110
Phenylbutazone0.099
Site 2_IIIA
L-Thyroxine0.258
Diflunisal0.241
Propofol0.227
(S)-Ibuprofen0.184
Diazepam0.135
Dansyl-L-sarcosine0.118
Dansyl-L-norvaline0.110
Indoxyl sulphate0.098
Site 3_IB
Azapropazone0.171
Bilirubin0.111
Compound 30.109
Fusidic acid0.104

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Chemical structure