Prediction : 3-ethyl-5-methyl-isoxazole-4-carboxylic-acid-2-2-bromo-46-difluoro-anilino-2-keto-ethyl-ester - 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 = 403.200 
logP = 3.244 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Compound 20.246
Compound 10.241
Iodipamide0.219
Phenylbutazone0.204
Indomethacin0.196
CMPF0.180
Azapropazone0.176
Dansyl-L-asparagine0.154
L-Thyroxine0.144
Diiodosalicylic acid0.114
Salicylic acid0.110
R-Warfarin0.102
Site 2_IIIA
Diazepam0.220
Diflunisal0.195
Dansyl-L-sarcosine0.163
Dansyl-L-norvaline0.155
L-Thyroxine0.144
(S)-Ibuprofen0.128
Indoxyl sulphate0.097
Propofol0.093
Site 3_IB
Compound 30.176
Azapropazone0.175
Bilirubin0.163
Fusidic acid0.096

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Chemical structure