Prediction : benzyl-1r-1-5-bromo-2-furylbut-3-enylamine - 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 = 306.220 
logP = 3.881 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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
CMPF0.280
Compound 20.232
Compound 10.221
L-Thyroxine0.218
R-Warfarin0.207
Iodipamide0.182
Phenylbutazone0.171
Indomethacin0.168
Azapropazone0.152
Dansyl-L-asparagine0.139
Diiodosalicylic acid0.124
Salicylic acid0.120
Site 2_IIIA
L-Thyroxine0.218
(S)-Ibuprofen0.207
Diazepam0.162
Propofol0.156
Dansyl-L-norvaline0.139
Diflunisal0.121
Dansyl-L-sarcosine0.111
Indoxyl sulphate0.087
Site 3_IB
Bilirubin0.139
Azapropazone0.136
Compound 30.129
Fusidic acid0.122

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Chemical structure