Prediction : n-2-2-furoylaminoethyl-1-methyl-4-methylsulfamoylpyrrole-2-carboxamide - 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 = 354.430 
logP = -0.013 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 20.330
Compound 10.312
Dansyl-L-asparagine0.234
Indomethacin0.198
Phenylbutazone0.189
Iodipamide0.186
CMPF0.177
Azapropazone0.174
R-Warfarin0.145
L-Thyroxine0.115
Salicylic acid0.108
Diiodosalicylic acid0.099
Site 2_IIIA
Dansyl-L-norvaline0.238
Dansyl-L-sarcosine0.198
Diazepam0.183
Indoxyl sulphate0.142
L-Thyroxine0.115
Diflunisal0.111
(S)-Ibuprofen0.087
Propofol0.065
Site 3_IB
Compound 30.236
Bilirubin0.228
Azapropazone0.173
Fusidic acid0.089

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Chemical structure