Prediction : 1-4-bromophenyl-3-4-methoxyphenylprop-2-en-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 = 317.190 
logP = 4.434 
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
Salicylic acid0.308
L-Thyroxine0.293
Diiodosalicylic acid0.261
Indomethacin0.233
R-Warfarin0.190
Azapropazone0.181
Iodipamide0.178
Compound 20.157
Compound 10.153
CMPF0.124
Phenylbutazone0.099
Dansyl-L-asparagine0.088
Site 2_IIIA
Propofol0.311
L-Thyroxine0.293
Diflunisal0.255
(S)-Ibuprofen0.235
Diazepam0.143
Indoxyl sulphate0.126
Dansyl-L-norvaline0.094
Dansyl-L-sarcosine0.093
Site 3_IB
Fusidic acid0.171
Azapropazone0.162
Bilirubin0.123
Compound 30.081

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Chemical structure