Prediction : 1-2-methylphenoxy-3-pyrrolidino-propan-2-ol - 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 = 235.360 
logP = 2.389 
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
L-Thyroxine0.306
Salicylic acid0.274
Diiodosalicylic acid0.259
Indomethacin0.223
Iodipamide0.200
Compound 20.188
Compound 10.183
Dansyl-L-asparagine0.171
R-Warfarin0.159
Azapropazone0.159
Phenylbutazone0.131
CMPF0.100
Site 2_IIIA
Propofol0.333
L-Thyroxine0.306
Diflunisal0.240
(S)-Ibuprofen0.215
Dansyl-L-norvaline0.183
Dansyl-L-sarcosine0.168
Diazepam0.124
Indoxyl sulphate0.116
Site 3_IB
Azapropazone0.164
Fusidic acid0.103
Compound 30.088
Bilirubin0.087

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Chemical structure