Prediction : 2-cyano-3-34-dihydro-1h-isoquinolin-2-ylacrylic-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 = 256.330 
logP = 2.022 
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 20.322
Compound 10.308
Indomethacin0.290
L-Thyroxine0.242
Iodipamide0.205
Phenylbutazone0.186
Azapropazone0.179
Diiodosalicylic acid0.162
Salicylic acid0.161
R-Warfarin0.140
Dansyl-L-asparagine0.134
CMPF0.131
Site 2_IIIA
L-Thyroxine0.242
(S)-Ibuprofen0.207
Propofol0.189
Diflunisal0.173
Diazepam0.157
Dansyl-L-norvaline0.134
Dansyl-L-sarcosine0.114
Indoxyl sulphate0.112
Site 3_IB
Fusidic acid0.211
Bilirubin0.175
Azapropazone0.163
Compound 30.119

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Chemical structure