Prediction : 3-3-azabicyclo322nonan-3-yl-1-2-hydroxyphenylpropan-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: 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 = 273.410 
logP = 3.197 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 acid0.366
Diiodosalicylic acid0.337
Compound 20.329
L-Thyroxine0.318
Iodipamide0.305
Compound 10.286
R-Warfarin0.281
Indomethacin0.281
Phenylbutazone0.238
Azapropazone0.205
CMPF0.170
Dansyl-L-asparagine0.148
Site 2_IIIA
Propofol0.373
(S)-Ibuprofen0.333
L-Thyroxine0.318
Diflunisal0.309
Dansyl-L-norvaline0.159
Diazepam0.153
Dansyl-L-sarcosine0.124
Indoxyl sulphate0.112
Site 3_IB
Azapropazone0.219
Fusidic acid0.168
Bilirubin0.121
Compound 30.099

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Chemical structure