Prediction : 4-1-35-bisdimethylaminomethyl-4-hydroxy-phenyl-1-methyl-ethyl-26-bisdimethylaminomethylphenol - 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 = 456.750 
logP = 4.022 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 8 


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 acid0.317
L-Thyroxine0.272
Diiodosalicylic acid0.260
R-Warfarin0.240
Indomethacin0.230
Compound 20.208
Compound 10.203
Azapropazone0.174
Iodipamide0.157
CMPF0.125
Dansyl-L-asparagine0.110
Phenylbutazone0.105
Site 2_IIIA
Propofol0.500
(S)-Ibuprofen0.284
L-Thyroxine0.272
Diflunisal0.267
Diazepam0.174
Indoxyl sulphate0.150
Dansyl-L-sarcosine0.130
Dansyl-L-norvaline0.119
Site 3_IB
Azapropazone0.160
Fusidic acid0.124
Bilirubin0.093
Compound 30.074

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Chemical structure