Prediction : 4-2-amino-2-keto-ethoxy-3-methoxy-benzoic-acid-4-benzamidophenyl-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 = 420.450 
logP = 3.081 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Iodipamide0.313
Indomethacin0.291
Salicylic acid0.283
Diiodosalicylic acid0.250
Compound 20.246
Compound 10.241
L-Thyroxine0.219
Azapropazone0.207
Phenylbutazone0.195
Dansyl-L-asparagine0.183
R-Warfarin0.122
CMPF0.113
Site 2_IIIA
Diflunisal0.266
L-Thyroxine0.219
Dansyl-L-sarcosine0.207
Diazepam0.198
Dansyl-L-norvaline0.186
Propofol0.170
(S)-Ibuprofen0.149
Indoxyl sulphate0.135
Site 3_IB
Azapropazone0.202
Compound 30.123
Bilirubin0.120
Fusidic acid0.103

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Chemical structure