Prediction : 2-5-fluoro-2-methyl-1h-indol-3-yl-n-3-methoxypropylacetamide - 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 = 278.360 
logP = 1.649 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Indomethacin0.487
Compound 20.466
Compound 10.455
L-Thyroxine0.214
Iodipamide0.210
Azapropazone0.199
Dansyl-L-asparagine0.187
Phenylbutazone0.177
R-Warfarin0.151
Diiodosalicylic acid0.150
Salicylic acid0.149
CMPF0.130
Site 2_IIIA
Diazepam0.225
(S)-Ibuprofen0.224
L-Thyroxine0.214
Diflunisal0.204
Indoxyl sulphate0.196
Dansyl-L-norvaline0.190
Propofol0.175
Dansyl-L-sarcosine0.171
Site 3_IB
Azapropazone0.205
Bilirubin0.192
Compound 30.191
Fusidic acid0.087

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Chemical structure