Prediction : 1-2-cyclohexen-1-ylethyl-3-veratryl-urea - 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 = 318.460 
logP = 3.248 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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 20.272
L-Thyroxine0.250
Indomethacin0.249
Compound 10.239
Iodipamide0.204
Azapropazone0.194
Phenylbutazone0.170
Salicylic acid0.168
Diiodosalicylic acid0.159
R-Warfarin0.157
Dansyl-L-asparagine0.131
CMPF0.090
Site 2_IIIA
L-Thyroxine0.250
Propofol0.176
Diflunisal0.162
(S)-Ibuprofen0.144
Dansyl-L-norvaline0.131
Indoxyl sulphate0.131
Diazepam0.117
Dansyl-L-sarcosine0.110
Site 3_IB
Fusidic acid0.184
Azapropazone0.183
Bilirubin0.139
Compound 30.095

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Chemical structure