Prediction : n-3-bromophenyl-23-dihydro-14-benzodioxin-6-carboxamide - 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 1 (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 = 334.180 
logP = 3.149 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.265
Iodipamide0.263
Compound 10.236
Compound 20.234
Salicylic acid0.227
L-Thyroxine0.220
Diiodosalicylic acid0.202
Phenylbutazone0.189
Dansyl-L-asparagine0.170
Azapropazone0.165
R-Warfarin0.135
CMPF0.114
Site 2_IIIA
L-Thyroxine0.220
Diflunisal0.211
Diazepam0.199
Dansyl-L-sarcosine0.192
Propofol0.182
Dansyl-L-norvaline0.172
Indoxyl sulphate0.136
(S)-Ibuprofen0.131
Site 3_IB
Azapropazone0.159
Bilirubin0.108
Compound 30.101
Fusidic acid0.090

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Chemical structure