Prediction : 4-chloro-6-dimethylaminomethyl-5-hydroxy-2-methyl-benzofuran-3-carboxylic-acid-2-diethylaminoethyl-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 = 382.930 
logP = 3.441 
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
CMPF0.263
R-Warfarin0.249
Indomethacin0.230
Salicylic acid0.217
Diiodosalicylic acid0.197
Compound 20.183
Compound 10.180
Iodipamide0.179
Azapropazone0.176
L-Thyroxine0.144
Dansyl-L-asparagine0.126
Phenylbutazone0.123
Site 2_IIIA
Diflunisal0.235
Diazepam0.181
Propofol0.158
L-Thyroxine0.144
Dansyl-L-sarcosine0.139
(S)-Ibuprofen0.127
Dansyl-L-norvaline0.121
Indoxyl sulphate0.114
Site 3_IB
Azapropazone0.162
Compound 30.137
Fusidic acid0.124
Bilirubin0.117

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Chemical structure