Prediction : 3-4-chloroanilino-1-4-methoxyphenylbut-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 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 = 301.790 
logP = 4.205 
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
Indomethacin0.312
L-Thyroxine0.274
Iodipamide0.266
Salicylic acid0.240
Diiodosalicylic acid0.211
Azapropazone0.208
Compound 20.188
Phenylbutazone0.187
Compound 10.184
R-Warfarin0.172
Dansyl-L-asparagine0.159
CMPF0.149
Site 2_IIIA
L-Thyroxine0.274
Diazepam0.264
Propofol0.253
Diflunisal0.220
(S)-Ibuprofen0.210
Dansyl-L-sarcosine0.181
Dansyl-L-norvaline0.169
Indoxyl sulphate0.139
Site 3_IB
Azapropazone0.190
Fusidic acid0.136
Bilirubin0.125
Compound 30.097

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Chemical structure