Prediction : 5-33-dimethylbutanoylamino-nn-diethyl-2-4-2-methoxyphenylpiperazinobenzamide - 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	=	480.720
logP	=	4.418
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	5

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
Iodipamide	0.410
Compound 2	0.318
Compound 1	0.311
Indomethacin	0.280
Phenylbutazone	0.261
L-Thyroxine	0.222
Azapropazone	0.221
Salicylic acid	0.209
Diiodosalicylic acid	0.195
Dansyl-L-asparagine	0.187
R-Warfarin	0.144
CMPF	0.117

Site 2_IIIA
Diazepam	0.263
L-Thyroxine	0.222
Dansyl-L-norvaline	0.190
Diflunisal	0.187
Propofol	0.165
Dansyl-L-sarcosine	0.163
Indoxyl sulphate	0.163
(S)-Ibuprofen	0.145

Site 3_IB
Azapropazone	0.222
Bilirubin	0.174
Compound 3	0.130
Fusidic acid	0.101

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Chemical structure