Prediction : 1-1-2-1-naphthoxyethylindol-3-ylpropan-1-one - 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 = 343.450 
logP = 5.277 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.468
Compound 20.353
Compound 10.322
L-Thyroxine0.293
Azapropazone0.245
Iodipamide0.242
Salicylic acid0.231
Dansyl-L-asparagine0.209
Diiodosalicylic acid0.205
R-Warfarin0.198
Phenylbutazone0.184
CMPF0.141
Site 2_IIIA
L-Thyroxine0.293
(S)-Ibuprofen0.236
Propofol0.231
Indoxyl sulphate0.222
Dansyl-L-norvaline0.213
Diflunisal0.195
Dansyl-L-sarcosine0.186
Diazepam0.166
Site 3_IB
Azapropazone0.252
Bilirubin0.159
Compound 30.144
Fusidic acid0.098

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Chemical structure