Prediction : 2-2-n-ethyl-n-p-tolylhydrazino-2-keto-ethylthio-n-5-methylisoxazol-3-ylacetamide - 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	=	362.500
logP	=	2.680
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
Phenylbutazone	0.297
Iodipamide	0.240
Azapropazone	0.197
Compound 2	0.190
Indomethacin	0.188
Compound 1	0.186
Dansyl-L-asparagine	0.147
R-Warfarin	0.135
L-Thyroxine	0.130
CMPF	0.128
Salicylic acid	0.119
Diiodosalicylic acid	0.115

Site 2_IIIA
Diazepam	0.220
Dansyl-L-sarcosine	0.164
Diflunisal	0.155
Dansyl-L-norvaline	0.148
L-Thyroxine	0.130
Indoxyl sulphate	0.123
(S)-Ibuprofen	0.116
Propofol	0.099

Site 3_IB
Compound 3	0.197
Azapropazone	0.197
Bilirubin	0.137
Fusidic acid	0.060

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Chemical structure