Prediction : 5-ethoxy-2-phenyl-benzofuran-3-carboxylic-acid-4-keto-3-2-methoxyphenyl-2-methyl-chromen-7-yl-ester - albumin

 Predict more albumin - ligand interactions now!

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 2 (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 = 546.600 
logP = 7.242 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 9 


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
CMPF0.266
R-Warfarin0.264
Salicylic acid0.188
Indomethacin0.185
Diiodosalicylic acid0.180
Azapropazone0.158
Compound 20.158
L-Thyroxine0.156
Iodipamide0.155
Compound 10.147
Phenylbutazone0.101
Dansyl-L-asparagine0.100
Site 2_IIIA
Diflunisal0.213
L-Thyroxine0.156
Propofol0.137
Diazepam0.131
(S)-Ibuprofen0.118
Dansyl-L-norvaline0.094
Dansyl-L-sarcosine0.088
Indoxyl sulphate0.086
Site 3_IB
Azapropazone0.162
Compound 30.112
Bilirubin0.108
Fusidic acid0.090

Latest Predictions

Chemical structure