Prediction : 2-amino-1-phenethyl-pyrrolo32-bquinoxaline-3-carboxylic-acid-ethyl-ester - 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 = 360.450 
logP = 3.768 
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
Indomethacin0.387
Azapropazone0.357
Compound 20.326
Compound 10.307
Iodipamide0.249
L-Thyroxine0.211
Phenylbutazone0.197
Dansyl-L-asparagine0.192
Salicylic acid0.187
Diiodosalicylic acid0.177
CMPF0.146
R-Warfarin0.130
Site 2_IIIA
L-Thyroxine0.211
(S)-Ibuprofen0.209
Dansyl-L-norvaline0.202
Diazepam0.188
Indoxyl sulphate0.186
Dansyl-L-sarcosine0.172
Diflunisal0.171
Propofol0.141
Site 3_IB
Azapropazone0.361
Compound 30.166
Bilirubin0.147
Fusidic acid0.128

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Chemical structure