Prediction : 2-cyanoacetimidic-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	=	112.150
logP	=	0.484
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	0.100
L-Thyroxine	0.084
Diiodosalicylic acid	0.078
Compound 2	0.063
Indomethacin	0.062
Compound 1	0.061
Iodipamide	0.057
Dansyl-L-asparagine	0.056
Azapropazone	0.046
CMPF	0.045
R-Warfarin	0.043
Phenylbutazone	0.028

Site 2_IIIA
(S)-Ibuprofen	0.137
Propofol	0.136
L-Thyroxine	0.084
Diflunisal	0.066
Dansyl-L-norvaline	0.061
Indoxyl sulphate	0.048
Diazepam	0.045
Dansyl-L-sarcosine	0.044

Site 3_IB
Fusidic acid	0.139
Azapropazone	0.048
Bilirubin	0.038
Compound 3	0.021

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Chemical structure