Prediction : 2-4-3-nitrophenylsulfamoylphenoxyacetic-acid-ethyl-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 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 = 380.410 
logP = 2.937 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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-asparagine0.304
L-Thyroxine0.188
Indomethacin0.176
Diiodosalicylic acid0.155
Salicylic acid0.154
Azapropazone0.150
Iodipamide0.129
Compound 10.129
Compound 20.126
Phenylbutazone0.125
R-Warfarin0.104
CMPF0.089
Site 2_IIIA
Dansyl-L-sarcosine0.349
Dansyl-L-norvaline0.324
L-Thyroxine0.188
Indoxyl sulphate0.152
Propofol0.140
Diflunisal0.134
Diazepam0.106
(S)-Ibuprofen0.104
Site 3_IB
Compound 30.168
Azapropazone0.149
Bilirubin0.098
Fusidic acid0.090

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Chemical structure