Prediction : n-5-morpholino-2-pyridyl-2-3-thienylacetamide - 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 = 303.420 
logP = 1.550 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 10.269
Phenylbutazone0.268
Compound 20.255
Iodipamide0.241
Indomethacin0.216
Azapropazone0.202
Dansyl-L-asparagine0.178
L-Thyroxine0.154
R-Warfarin0.111
CMPF0.103
Salicylic acid0.092
Diiodosalicylic acid0.091
Site 2_IIIA
Dansyl-L-norvaline0.180
Dansyl-L-sarcosine0.177
Diazepam0.176
L-Thyroxine0.154
Indoxyl sulphate0.141
(S)-Ibuprofen0.138
Diflunisal0.104
Propofol0.104
Site 3_IB
Compound 30.214
Azapropazone0.212
Bilirubin0.146
Fusidic acid0.099

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Chemical structure