Prediction : n-1s-1-p-cumenylethyl-3-tosylaminopropionamide - 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 2 (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 = 388.580 
logP = 3.885 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Dansyl-L-asparagine0.463
Compound 20.251
Compound 10.246
Indomethacin0.195
L-Thyroxine0.181
Phenylbutazone0.173
Azapropazone0.170
Iodipamide0.162
Salicylic acid0.151
Diiodosalicylic acid0.143
R-Warfarin0.125
CMPF0.123
Site 2_IIIA
Dansyl-L-norvaline0.390
Dansyl-L-sarcosine0.376
(S)-Ibuprofen0.214
Propofol0.182
L-Thyroxine0.181
Diazepam0.157
Diflunisal0.138
Indoxyl sulphate0.092
Site 3_IB
Azapropazone0.169
Compound 30.154
Bilirubin0.129
Fusidic acid0.113

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Chemical structure