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%)




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 20.357
Iodipamide0.333
Compound 10.318
Phenylbutazone0.303
Indomethacin0.300
L-Thyroxine0.253
Dansyl-L-asparagine0.245
Azapropazone0.237
R-Warfarin0.195
CMPF0.174
Salicylic acid0.144
Diiodosalicylic acid0.137
Site 2_IIIA
Diazepam0.282
Dansyl-L-norvaline0.260
(S)-Ibuprofen0.255
L-Thyroxine0.253
Dansyl-L-sarcosine0.208
Propofol0.182
Diflunisal0.134
Indoxyl sulphate0.106
Site 3_IB
Azapropazone0.256
Fusidic acid0.197
Bilirubin0.172
Compound 30.131

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Chemical structure