Prediction : 2-4-methylphenoxyacetic-acid-11-diketothiolan-3-yl-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	=	284.360
logP	=	1.728
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	0.261
Salicylic acid	0.222
Indomethacin	0.209
Diiodosalicylic acid	0.195
Dansyl-L-asparagine	0.155
Azapropazone	0.154
R-Warfarin	0.153
Iodipamide	0.134
Compound 2	0.130
Compound 1	0.121
CMPF	0.103
Phenylbutazone	0.080

Site 2_IIIA
L-Thyroxine	0.261
Propofol	0.221
Diflunisal	0.195
(S)-Ibuprofen	0.192
Dansyl-L-norvaline	0.164
Dansyl-L-sarcosine	0.151
Indoxyl sulphate	0.125
Diazepam	0.107

Site 3_IB
Azapropazone	0.159
Fusidic acid	0.130
Compound 3	0.094
Bilirubin	0.083

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Chemical structure