Prediction : n-methyl-n-5-pyrazin-2-yl-134-thiadiazol-2-yltetrahydrofuran-2-carboxamide - 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 = 291.370 
logP = 0.122 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Azapropazone0.206
Indomethacin0.194
Compound 20.186
Iodipamide0.176
Compound 10.173
Phenylbutazone0.155
Dansyl-L-asparagine0.136
L-Thyroxine0.126
R-Warfarin0.091
CMPF0.089
Diiodosalicylic acid0.082
Salicylic acid0.076
Site 2_IIIA
Dansyl-L-norvaline0.148
L-Thyroxine0.126
Dansyl-L-sarcosine0.109
Diazepam0.107
(S)-Ibuprofen0.100
Indoxyl sulphate0.096
Diflunisal0.094
Propofol0.059
Site 3_IB
Compound 30.233
Azapropazone0.216
Bilirubin0.156
Fusidic acid0.123

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Chemical structure