Prediction : 5a67899a-hexahydro-2h-15-benzodioxepin-3-methyl-4a56788a-hexahydro-14-benzodioxin - 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 = 154.230 
logP = 1.085 
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
L-Thyroxine0.137
Dansyl-L-asparagine0.126
Azapropazone0.122
Salicylic acid0.118
Iodipamide0.109
Compound 20.103
Compound 10.101
Diiodosalicylic acid0.100
Phenylbutazone0.094
R-Warfarin0.086
Indomethacin0.082
CMPF0.081
Site 2_IIIA
(S)-Ibuprofen0.158
L-Thyroxine0.137
Dansyl-L-norvaline0.136
Diflunisal0.110
Dansyl-L-sarcosine0.097
Propofol0.096
Diazepam0.049
Indoxyl sulphate0.035
Site 3_IB
Fusidic acid0.263
Azapropazone0.120
Bilirubin0.047
Compound 30.037

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Chemical structure