Prediction : 1-1r-2-1-ethyl-5-methyl-pyrazol-4-ylmethylamino-2-keto-1-methyl-ethylpyrazole-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: 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 = -0.215 
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
Azapropazone0.263
Compound 20.257
Compound 10.245
Indomethacin0.234
Phenylbutazone0.178
L-Thyroxine0.177
Iodipamide0.161
Dansyl-L-asparagine0.146
Salicylic acid0.140
Diiodosalicylic acid0.134
R-Warfarin0.120
CMPF0.118
Site 2_IIIA
L-Thyroxine0.177
Diflunisal0.155
Dansyl-L-norvaline0.154
Diazepam0.140
Dansyl-L-sarcosine0.120
(S)-Ibuprofen0.119
Propofol0.108
Indoxyl sulphate0.090
Site 3_IB
Azapropazone0.271
Bilirubin0.182
Fusidic acid0.138
Compound 30.122

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Chemical structure