Prediction : 2-2-methylphenoxy-n-p-tolylthiocarbamoylacetamide - 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 = 314.440 
logP = 4.315 
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
Compound 20.251
Iodipamide0.243
Compound 10.239
Salicylic acid0.232
L-Thyroxine0.232
Indomethacin0.221
Dansyl-L-asparagine0.216
Diiodosalicylic acid0.204
Phenylbutazone0.189
Azapropazone0.181
R-Warfarin0.145
CMPF0.102
Site 2_IIIA
Dansyl-L-sarcosine0.238
L-Thyroxine0.232
Dansyl-L-norvaline0.221
Propofol0.219
Diflunisal0.213
Diazepam0.188
(S)-Ibuprofen0.179
Indoxyl sulphate0.158
Site 3_IB
Azapropazone0.186
Compound 30.110
Bilirubin0.108
Fusidic acid0.090

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Chemical structure