Prediction : 2r-2-3-pyrrolidine-1-carbonylpyrazol-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: 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 = 236.280 
logP = 0.153 
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 20.335
Compound 10.313
Azapropazone0.263
Indomethacin0.234
Phenylbutazone0.185
L-Thyroxine0.185
Iodipamide0.168
Dansyl-L-asparagine0.160
Salicylic acid0.140
R-Warfarin0.139
CMPF0.137
Diiodosalicylic acid0.134
Site 2_IIIA
L-Thyroxine0.185
Dansyl-L-norvaline0.161
Diflunisal0.147
(S)-Ibuprofen0.137
Dansyl-L-sarcosine0.135
Propofol0.127
Diazepam0.109
Indoxyl sulphate0.104
Site 3_IB
Azapropazone0.246
Bilirubin0.178
Fusidic acid0.146
Compound 30.122

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Chemical structure