Prediction : 1-1-2-2-methoxyphenoxyethylindol-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 = 323.420 
logP = 4.352 
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
Indomethacin0.469
Compound 20.349
Compound 10.319
L-Thyroxine0.281
Azapropazone0.238
Iodipamide0.233
Salicylic acid0.219
Dansyl-L-asparagine0.209
Diiodosalicylic acid0.195
R-Warfarin0.191
Phenylbutazone0.177
CMPF0.136
Site 2_IIIA
L-Thyroxine0.281
(S)-Ibuprofen0.224
Propofol0.218
Dansyl-L-norvaline0.213
Indoxyl sulphate0.213
Diflunisal0.187
Dansyl-L-sarcosine0.187
Diazepam0.161
Site 3_IB
Azapropazone0.245
Bilirubin0.160
Compound 30.149
Fusidic acid0.094

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Chemical structure