Prediction : e-3-13-benzodioxol-5-yl-n-2-26-dimethylanilino-2-keto-ethylacrylamide - 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 = 352.420 
logP = 3.096 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Iodipamide0.221
L-Thyroxine0.211
Indomethacin0.194
Phenylbutazone0.190
Azapropazone0.187
Dansyl-L-asparagine0.185
Compound 20.168
Compound 10.165
Salicylic acid0.150
Diiodosalicylic acid0.136
R-Warfarin0.134
CMPF0.092
Site 2_IIIA
Diazepam0.263
L-Thyroxine0.211
Dansyl-L-sarcosine0.200
Dansyl-L-norvaline0.181
Diflunisal0.147
Propofol0.147
Indoxyl sulphate0.135
(S)-Ibuprofen0.106
Site 3_IB
Azapropazone0.177
Bilirubin0.170
Compound 30.146
Fusidic acid0.106

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Chemical structure