Prediction : 2-ethoxyacetic-acid-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: Non albumin ligand (prediction accuracy: 92.1%)

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Please note that binding site 3 prediction is not included in the built in SVM model.

Calculated physicochemical properties:

Molecular Weight	=	132.180
logP	=	0.669
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	0

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
Salicylic acid	0.209
Diiodosalicylic acid	0.158
L-Thyroxine	0.111
Iodipamide	0.090
Dansyl-L-asparagine	0.089
Indomethacin	0.079
CMPF	0.076
Compound 2	0.064
Compound 1	0.062
Azapropazone	0.053
R-Warfarin	0.053
Phenylbutazone	0.050

Site 2_IIIA
(S)-Ibuprofen	0.170
Diflunisal	0.147
Propofol	0.119
L-Thyroxine	0.111
Dansyl-L-sarcosine	0.110
Dansyl-L-norvaline	0.098
Indoxyl sulphate	0.050
Diazepam	0.039

Site 3_IB
Fusidic acid	0.145
Azapropazone	0.055
Compound 3	0.034
Bilirubin	0.024

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Chemical structure