Prediction : e-n-2-cyclohexylmethylaminomethylphenyl-2-phenyl-ethenesulfonamide - 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: Albumin ligand (prediction accuracy: 92.1%), binding site 1 (prediction accuracy: 80.0%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 384.590 
logP = 4.664 
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 20.290
Compound 10.262
Iodipamide0.255
Dansyl-L-asparagine0.213
Indomethacin0.212
Phenylbutazone0.203
Azapropazone0.180
L-Thyroxine0.148
Diiodosalicylic acid0.125
Salicylic acid0.121
R-Warfarin0.107
CMPF0.067
Site 2_IIIA
Dansyl-L-norvaline0.234
Dansyl-L-sarcosine0.216
L-Thyroxine0.148
Diazepam0.146
Indoxyl sulphate0.133
(S)-Ibuprofen0.127
Propofol0.126
Diflunisal0.122
Site 3_IB
Compound 30.171
Azapropazone0.168
Bilirubin0.146
Fusidic acid0.146

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Chemical structure