Prediction : 4-fluorobenzothiophene-2-carboxylic-acid-2-keto-2-2-4-sulfamoylphenylethylaminoethyl-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 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 = 436.520 
logP = 3.050 
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
Compound 20.271
Compound 10.266
Dansyl-L-asparagine0.253
Indomethacin0.223
Iodipamide0.215
Azapropazone0.199
L-Thyroxine0.199
Diiodosalicylic acid0.189
Salicylic acid0.174
R-Warfarin0.142
Phenylbutazone0.134
CMPF0.103
Site 2_IIIA
Dansyl-L-norvaline0.273
Dansyl-L-sarcosine0.266
Diflunisal0.226
L-Thyroxine0.199
Diazepam0.166
(S)-Ibuprofen0.156
Propofol0.133
Indoxyl sulphate0.089
Site 3_IB
Azapropazone0.209
Compound 30.180
Bilirubin0.160
Fusidic acid0.135

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Chemical structure