Prediction : 56-dihydroxy-56-dimethyl-124-triazinan-3-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 = 161.190 
logP = -2.033 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Phenylbutazone0.182
Compound 20.157
Compound 10.153
Azapropazone0.129
L-Thyroxine0.119
Iodipamide0.112
Dansyl-L-asparagine0.111
Indomethacin0.104
CMPF0.101
R-Warfarin0.070
Diiodosalicylic acid0.055
Salicylic acid0.052
Site 2_IIIA
L-Thyroxine0.119
(S)-Ibuprofen0.117
Dansyl-L-norvaline0.102
Diazepam0.101
Dansyl-L-sarcosine0.093
Propofol0.078
Diflunisal0.067
Indoxyl sulphate0.039
Site 3_IB
Azapropazone0.133
Bilirubin0.112
Fusidic acid0.096
Compound 30.085

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Chemical structure