Prediction : e-n-2-cyclohexen-1-ylethyl-3-4-methoxyphenylacrylamide - 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	=	285.420
logP	=	3.817
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	2

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
L-Thyroxine	0.257
Compound 2	0.230
Iodipamide	0.225
Indomethacin	0.220
Azapropazone	0.210
Compound 1	0.199
Salicylic acid	0.185
Phenylbutazone	0.182
Diiodosalicylic acid	0.174
R-Warfarin	0.168
Dansyl-L-asparagine	0.127
CMPF	0.086

Site 2_IIIA
L-Thyroxine	0.257
Propofol	0.183
Diflunisal	0.176
(S)-Ibuprofen	0.149
Diazepam	0.141
Dansyl-L-norvaline	0.135
Indoxyl sulphate	0.111
Dansyl-L-sarcosine	0.106

Site 3_IB
Fusidic acid	0.235
Bilirubin	0.187
Azapropazone	0.187
Compound 3	0.115

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Chemical structure