Prediction : 3-4-4-fluorobenzylcarbamoylpyrazol-1-ylpropionate - 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 = 290.300 
logP = 0.504 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 20.377
Compound 10.345
Azapropazone0.315
Indomethacin0.275
Iodipamide0.226
L-Thyroxine0.215
Phenylbutazone0.206
Salicylic acid0.198
Diiodosalicylic acid0.195
Dansyl-L-asparagine0.194
R-Warfarin0.143
CMPF0.115
Site 2_IIIA
Diflunisal0.242
L-Thyroxine0.215
Dansyl-L-norvaline0.197
(S)-Ibuprofen0.183
Propofol0.174
Dansyl-L-sarcosine0.162
Indoxyl sulphate0.146
Diazepam0.138
Site 3_IB
Azapropazone0.325
Bilirubin0.163
Compound 30.157
Fusidic acid0.143

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Chemical structure