Prediction : 6r-7-keto-9-2-keto-2-2-ketochromen-3-ylethylthio-8-azaspiro45dec-9-ene-610-dicarbonitrile - 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	=	419.490
logP	=	2.965
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
R-Warfarin	0.286
Compound 2	0.229
Compound 1	0.212
CMPF	0.207
Phenylbutazone	0.188
Azapropazone	0.187
Iodipamide	0.186
Indomethacin	0.158
L-Thyroxine	0.135
Dansyl-L-asparagine	0.121
Diiodosalicylic acid	0.094
Salicylic acid	0.090

Site 2_IIIA
Diazepam	0.159
L-Thyroxine	0.135
Dansyl-L-norvaline	0.130
(S)-Ibuprofen	0.110
Diflunisal	0.108
Dansyl-L-sarcosine	0.102
Propofol	0.098
Indoxyl sulphate	0.056

Site 3_IB
Bilirubin	0.196
Azapropazone	0.174
Compound 3	0.128
Fusidic acid	0.118

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Chemical structure