Prediction : 1s2s-n-tert-butyl-2-phenyl-cyclopropanecarboxamide - 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 = 217.340 
logP = 2.347 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 20.336
Compound 10.326
L-Thyroxine0.314
Iodipamide0.288
Phenylbutazone0.273
R-Warfarin0.264
Indomethacin0.250
Salicylic acid0.211
Diiodosalicylic acid0.190
CMPF0.185
Azapropazone0.184
Dansyl-L-asparagine0.171
Site 2_IIIA
(S)-Ibuprofen0.369
L-Thyroxine0.314
Propofol0.286
Dansyl-L-norvaline0.195
Diflunisal0.179
Diazepam0.171
Dansyl-L-sarcosine0.136
Indoxyl sulphate0.073
Site 3_IB
Azapropazone0.205
Fusidic acid0.131
Bilirubin0.129
Compound 30.103

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Chemical structure