Prediction : n-3-benzyl-4-methoxy-phenyl-3-2-hydroxyphenylpropionamide - 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 1 (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 = 361.470 
logP = 4.797 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Iodipamide0.389
L-Thyroxine0.321
Indomethacin0.318
Phenylbutazone0.307
Compound 10.299
Compound 20.291
R-Warfarin0.289
Azapropazone0.224
Dansyl-L-asparagine0.204
Salicylic acid0.202
Diiodosalicylic acid0.198
CMPF0.170
Site 2_IIIA
L-Thyroxine0.321
Diazepam0.269
Propofol0.263
(S)-Ibuprofen0.243
Dansyl-L-norvaline0.208
Diflunisal0.189
Dansyl-L-sarcosine0.180
Indoxyl sulphate0.146
Site 3_IB
Azapropazone0.231
Bilirubin0.159
Compound 30.132
Fusidic acid0.103

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Chemical structure