Prediction : 2s-2-4-3r-3-methylpiperidine-1-carbonylpyrazol-1-ylpropionic-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: 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 = 265.350 
logP = 1.177 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 1 
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 20.263
Azapropazone0.244
Compound 10.243
Indomethacin0.211
L-Thyroxine0.184
Dansyl-L-asparagine0.180
Phenylbutazone0.177
Iodipamide0.173
Salicylic acid0.133
Diiodosalicylic acid0.127
R-Warfarin0.107
CMPF0.098
Site 2_IIIA
Dansyl-L-norvaline0.191
L-Thyroxine0.184
Dansyl-L-sarcosine0.153
Diflunisal0.133
(S)-Ibuprofen0.119
Propofol0.118
Diazepam0.108
Indoxyl sulphate0.086
Site 3_IB
Azapropazone0.251
Bilirubin0.151
Fusidic acid0.141
Compound 30.103

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Chemical structure