Prediction : 2-4-methoxyphenyl-n-piperonylideneaminoacetamide - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 312.350 
logP = 2.470 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
L-Thyroxine0.336
Indomethacin0.271
Salicylic acid0.213
Diiodosalicylic acid0.198
Azapropazone0.190
Compound 20.163
Compound 10.160
R-Warfarin0.158
Iodipamide0.153
Phenylbutazone0.149
CMPF0.136
Dansyl-L-asparagine0.132
Site 2_IIIA
L-Thyroxine0.336
(S)-Ibuprofen0.241
Propofol0.235
Diflunisal0.180
Diazepam0.167
Dansyl-L-norvaline0.125
Indoxyl sulphate0.116
Dansyl-L-sarcosine0.111
Site 3_IB
Azapropazone0.195
Fusidic acid0.114
Bilirubin0.112
Compound 30.102

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Chemical structure