Prediction : 1s-n-1s-1-24-dichlorophenylethylcyclohex-3-ene-1-carboxamide - 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 = 298.230 
logP = 4.345 
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 20.314
Compound 10.291
Indomethacin0.273
Iodipamide0.238
L-Thyroxine0.210
Phenylbutazone0.209
Azapropazone0.195
R-Warfarin0.171
Dansyl-L-asparagine0.151
CMPF0.141
Diiodosalicylic acid0.139
Salicylic acid0.136
Site 2_IIIA
L-Thyroxine0.210
(S)-Ibuprofen0.208
Diazepam0.185
Propofol0.176
Dansyl-L-norvaline0.160
Diflunisal0.127
Dansyl-L-sarcosine0.116
Indoxyl sulphate0.083
Site 3_IB
Fusidic acid0.231
Azapropazone0.172
Bilirubin0.163
Compound 30.101

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Chemical structure