Prediction : n-2-aminooxyethyl-2-2-thienylacetamide - 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 = 200.290 
logP = 0.198 
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
L-Thyroxine0.208
Indomethacin0.202
Compound 10.200
Compound 20.198
Iodipamide0.169
Dansyl-L-asparagine0.152
Diiodosalicylic acid0.150
Azapropazone0.124
Phenylbutazone0.124
Salicylic acid0.124
CMPF0.111
R-Warfarin0.107
Site 2_IIIA
L-Thyroxine0.208
(S)-Ibuprofen0.204
Dansyl-L-norvaline0.162
Propofol0.156
Dansyl-L-sarcosine0.147
Diflunisal0.134
Diazepam0.120
Indoxyl sulphate0.060
Site 3_IB
Compound 30.136
Azapropazone0.134
Fusidic acid0.116
Bilirubin0.099

Latest Predictions

Chemical structure