Prediction : 4-1r-1-15-dimethylpyrazol-4-ylethylcarbamoyl-2-methyl-pyrazole-3-carboxylic-acid - 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 = 291.350 
logP = 0.340 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Indomethacin0.254
Azapropazone0.251
Compound 20.236
Compound 10.231
L-Thyroxine0.189
Salicylic acid0.174
Phenylbutazone0.174
Iodipamide0.164
Diiodosalicylic acid0.154
Dansyl-L-asparagine0.148
CMPF0.145
R-Warfarin0.134
Site 2_IIIA
L-Thyroxine0.189
Diflunisal0.167
Dansyl-L-norvaline0.157
(S)-Ibuprofen0.139
Dansyl-L-sarcosine0.136
Diazepam0.130
Propofol0.128
Indoxyl sulphate0.074
Site 3_IB
Azapropazone0.259
Bilirubin0.165
Fusidic acid0.156
Compound 30.151

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Chemical structure