Prediction : 5-1r-1-4-methoxyphenylethylcarbamoyl-1-methyl-pyrazole-4-carboxylate - 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 2 (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 = 302.340 
logP = 0.851 
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 20.341
Compound 10.333
Indomethacin0.330
L-Thyroxine0.283
Azapropazone0.264
Salicylic acid0.215
Diiodosalicylic acid0.193
R-Warfarin0.189
Iodipamide0.186
Phenylbutazone0.175
Dansyl-L-asparagine0.165
CMPF0.162
Site 2_IIIA
L-Thyroxine0.283
(S)-Ibuprofen0.220
Propofol0.214
Diflunisal0.193
Dansyl-L-norvaline0.174
Dansyl-L-sarcosine0.155
Diazepam0.155
Indoxyl sulphate0.140
Site 3_IB
Azapropazone0.254
Fusidic acid0.182
Bilirubin0.177
Compound 30.169

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Chemical structure