Prediction : 1-1-1-hydroxybutylcyclopentyl-2-phenyl-ethanone - 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	=	260.410
logP	=	3.809
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
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
L-Thyroxine	0.316
Compound 2	0.299
Compound 1	0.281
R-Warfarin	0.263
Salicylic acid	0.262
CMPF	0.232
Iodipamide	0.218
Diiodosalicylic acid	0.213
Indomethacin	0.181
Phenylbutazone	0.180
Dansyl-L-asparagine	0.174
Azapropazone	0.153

Site 2_IIIA
(S)-Ibuprofen	0.600
Propofol	0.358
L-Thyroxine	0.316
Dansyl-L-norvaline	0.200
Diflunisal	0.184
Dansyl-L-sarcosine	0.137
Diazepam	0.123
Indoxyl sulphate	0.069

Site 3_IB
Fusidic acid	0.258
Azapropazone	0.173
Bilirubin	0.088
Compound 3	0.076

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Chemical structure