Prediction : 2-4-2-ketopyrrolidinophenoxy-n-222-trifluoroethylacetamide - 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 = 316.310 
logP = 1.676 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Iodipamide0.328
Phenylbutazone0.325
Compound 10.259
Compound 20.250
Dansyl-L-asparagine0.248
Indomethacin0.247
L-Thyroxine0.229
Azapropazone0.189
Salicylic acid0.165
Diiodosalicylic acid0.155
R-Warfarin0.139
CMPF0.087
Site 2_IIIA
Dansyl-L-norvaline0.246
L-Thyroxine0.229
Dansyl-L-sarcosine0.226
Diazepam0.197
Diflunisal0.188
Propofol0.161
Indoxyl sulphate0.151
(S)-Ibuprofen0.137
Site 3_IB
Azapropazone0.189
Bilirubin0.118
Compound 30.113
Fusidic acid0.113

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Chemical structure