Prediction : 1-1r-2-2-ethylpyrazol-3-ylmethyl-methyl-amino-2-keto-1-methyl-ethylpyrazole-3-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: 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 = 304.370 
logP = 0.565 
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
Compound 20.291
Azapropazone0.282
Compound 10.272
Indomethacin0.244
Phenylbutazone0.186
Iodipamide0.170
L-Thyroxine0.159
CMPF0.154
Salicylic acid0.147
Diiodosalicylic acid0.141
Dansyl-L-asparagine0.138
R-Warfarin0.126
Site 2_IIIA
L-Thyroxine0.159
Diflunisal0.152
Dansyl-L-norvaline0.145
Diazepam0.139
(S)-Ibuprofen0.120
Dansyl-L-sarcosine0.114
Indoxyl sulphate0.099
Propofol0.094
Site 3_IB
Azapropazone0.272
Bilirubin0.207
Fusidic acid0.137
Compound 30.130

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Chemical structure