Prediction : n-1s-1-4-bromophenylethylcyclohexanecarboxamide - 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 = 310.260 
logP = 4.210 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 20.390
Compound 10.342
Iodipamide0.300
Phenylbutazone0.275
L-Thyroxine0.256
Indomethacin0.253
Azapropazone0.190
Salicylic acid0.179
R-Warfarin0.177
Dansyl-L-asparagine0.172
Diiodosalicylic acid0.165
CMPF0.127
Site 2_IIIA
(S)-Ibuprofen0.259
L-Thyroxine0.256
Propofol0.237
Dansyl-L-norvaline0.194
Diflunisal0.179
Diazepam0.158
Dansyl-L-sarcosine0.140
Indoxyl sulphate0.083
Site 3_IB
Azapropazone0.203
Fusidic acid0.175
Bilirubin0.120
Compound 30.106

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Chemical structure