Prediction : 2-5-amino-1h-124-triazol-3-ylthio-1-4-mesylpiperazinoethanone - 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	=	320.450
logP	=	-0.541
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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
Dansyl-L-asparagine	0.209
Azapropazone	0.171
Compound 1	0.112
Compound 2	0.109
Indomethacin	0.102
Iodipamide	0.102
Salicylic acid	0.095
L-Thyroxine	0.094
Phenylbutazone	0.090
Diiodosalicylic acid	0.085
CMPF	0.074
R-Warfarin	0.066

Site 2_IIIA
Dansyl-L-sarcosine	0.230
Dansyl-L-norvaline	0.214
Diazepam	0.126
Indoxyl sulphate	0.120
L-Thyroxine	0.094
Diflunisal	0.093
(S)-Ibuprofen	0.074
Propofol	0.061

Site 3_IB
Azapropazone	0.176
Compound 3	0.143
Bilirubin	0.107
Fusidic acid	0.066

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Chemical structure