Prediction : 3-4-phenylpiperazin-1-ium-1-ylpropionate - 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	=	234.330
logP	=	-0.585
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	1

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	0.284
Phenylbutazone	0.280
Dansyl-L-asparagine	0.259
L-Thyroxine	0.191
Salicylic acid	0.186
Compound 2	0.184
Compound 1	0.179
Diiodosalicylic acid	0.169
Indomethacin	0.167
Azapropazone	0.155
R-Warfarin	0.103
CMPF	0.099

Site 2_IIIA
Dansyl-L-norvaline	0.269
Dansyl-L-sarcosine	0.258
Diazepam	0.235
(S)-Ibuprofen	0.211
L-Thyroxine	0.191
Propofol	0.164
Indoxyl sulphate	0.162
Diflunisal	0.160

Site 3_IB
Azapropazone	0.160
Fusidic acid	0.124
Bilirubin	0.119
Compound 3	0.096

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Chemical structure