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%)




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-Thyroxine0.316
Compound 20.299
Compound 10.281
R-Warfarin0.263
Salicylic acid0.262
CMPF0.232
Iodipamide0.218
Diiodosalicylic acid0.213
Indomethacin0.181
Phenylbutazone0.180
Dansyl-L-asparagine0.174
Azapropazone0.153
Site 2_IIIA
(S)-Ibuprofen0.600
Propofol0.358
L-Thyroxine0.316
Dansyl-L-norvaline0.200
Diflunisal0.184
Dansyl-L-sarcosine0.137
Diazepam0.123
Indoxyl sulphate0.069
Site 3_IB
Fusidic acid0.258
Azapropazone0.173
Bilirubin0.088
Compound 30.076

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Chemical structure