Prediction : 2-acetyl-2s-tetrahydrofuran-2-ylmethylamino-n-benzyl-n-5-methyl-2-thienylmethylacetamide - 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 = 400.590 
logP = 2.684 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 20.288
Compound 10.276
Indomethacin0.216
Iodipamide0.205
Dansyl-L-asparagine0.203
Azapropazone0.201
L-Thyroxine0.187
Phenylbutazone0.153
Diiodosalicylic acid0.148
Salicylic acid0.146
R-Warfarin0.119
CMPF0.094
Site 2_IIIA
Dansyl-L-norvaline0.222
Dansyl-L-sarcosine0.205
L-Thyroxine0.187
Diflunisal0.167
Diazepam0.159
(S)-Ibuprofen0.152
Propofol0.125
Indoxyl sulphate0.097
Site 3_IB
Azapropazone0.212
Compound 30.172
Bilirubin0.162
Fusidic acid0.157

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Chemical structure