Prediction : 1-1-2-amylallylpyrrolidin-2-ylethanone - 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	=	223.400
logP	=	3.353
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
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
Compound 2	0.201
Phenylbutazone	0.193
Iodipamide	0.188
Compound 1	0.164
L-Thyroxine	0.148
Azapropazone	0.122
Indomethacin	0.122
Dansyl-L-asparagine	0.117
R-Warfarin	0.075
Diiodosalicylic acid	0.059
Salicylic acid	0.056
CMPF	0.054

Site 2_IIIA
L-Thyroxine	0.148
Dansyl-L-norvaline	0.147
Dansyl-L-sarcosine	0.095
Diazepam	0.090
Diflunisal	0.085
(S)-Ibuprofen	0.082
Propofol	0.044
Indoxyl sulphate	0.009

Site 3_IB
Fusidic acid	0.181
Azapropazone	0.114
Bilirubin	0.103
Compound 3	0.072

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Chemical structure