Prediction : 2-2r4r-4-2-chlorobenzyl-2-isopropyl-tetrahydropyran-4-yl-1-4-phenylpiperazinoethanone - 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	=	455.090
logP	=	5.391
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	3

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
Compound 2	0.357
Iodipamide	0.333
Compound 1	0.318
Phenylbutazone	0.303
Indomethacin	0.300
L-Thyroxine	0.253
Dansyl-L-asparagine	0.245
Azapropazone	0.237
R-Warfarin	0.195
CMPF	0.174
Salicylic acid	0.144
Diiodosalicylic acid	0.137

Site 2_IIIA
Diazepam	0.282
Dansyl-L-norvaline	0.260
(S)-Ibuprofen	0.255
L-Thyroxine	0.253
Dansyl-L-sarcosine	0.208
Propofol	0.182
Diflunisal	0.134
Indoxyl sulphate	0.106

Site 3_IB
Azapropazone	0.256
Fusidic acid	0.197
Bilirubin	0.172
Compound 3	0.131

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Chemical structure