Prediction : 22-dimethylpropionic-acid-4-1-hydroxy-2-isopropylaminoethyl-2-pivaloyloxy-phenyl-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: 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 = 379.550 
logP = 4.211 
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
L-Thyroxine0.405
Salicylic acid0.307
Indomethacin0.297
Diiodosalicylic acid0.277
Compound 20.218
Compound 10.213
Iodipamide0.211
Azapropazone0.211
R-Warfarin0.190
Dansyl-L-asparagine0.169
CMPF0.143
Phenylbutazone0.127
Site 2_IIIA
L-Thyroxine0.405
Propofol0.294
Diflunisal0.294
(S)-Ibuprofen0.269
Dansyl-L-norvaline0.180
Dansyl-L-sarcosine0.176
Diazepam0.151
Indoxyl sulphate0.097
Site 3_IB
Azapropazone0.218
Fusidic acid0.136
Bilirubin0.114
Compound 30.093

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Chemical structure