Prediction : 2-4-1h-imidazo12-apyridin-4-ium-2-ylmethylpiperazinosulfonylbenzonitrile - 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 = 382.510 
logP = 2.519 
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
Dansyl-L-asparagine0.270
Compound 20.268
Compound 10.263
Indomethacin0.236
Azapropazone0.181
Iodipamide0.160
Salicylic acid0.135
Diiodosalicylic acid0.123
L-Thyroxine0.113
Phenylbutazone0.104
CMPF0.085
R-Warfarin0.068
Site 2_IIIA
Dansyl-L-sarcosine0.302
Dansyl-L-norvaline0.284
Indoxyl sulphate0.205
Diazepam0.171
Diflunisal0.141
(S)-Ibuprofen0.132
L-Thyroxine0.113
Propofol0.094
Site 3_IB
Compound 30.216
Azapropazone0.180
Bilirubin0.166
Fusidic acid0.097

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Chemical structure