Prediction : 2-hydroxy-2-phenyl-but-3-ynoic-acid-1-methyl-4-piperidyl-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: 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 = 273.360 
logP = 2.334 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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
Iodipamide0.273
L-Thyroxine0.272
Salicylic acid0.261
Diiodosalicylic acid0.250
Indomethacin0.250
Compound 20.231
Compound 10.211
Azapropazone0.197
Phenylbutazone0.196
R-Warfarin0.171
Dansyl-L-asparagine0.166
CMPF0.154
Site 2_IIIA
(S)-Ibuprofen0.390
L-Thyroxine0.272
Propofol0.247
Diflunisal0.245
Dansyl-L-norvaline0.185
Diazepam0.173
Dansyl-L-sarcosine0.145
Indoxyl sulphate0.109
Site 3_IB
Azapropazone0.209
Fusidic acid0.168
Bilirubin0.112
Compound 30.110

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Chemical structure