Prediction : 2-34-dimethoxyphenyl-4-methyl-n-4-nitrophenylthiazole-5-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: Albumin ligand (prediction accuracy: 92.1%), binding site 2 (prediction accuracy: 80.0%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 399.460 
logP = 3.431 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.228
Compound 10.206
Compound 20.205
Iodipamide0.198
Azapropazone0.192
Phenylbutazone0.174
Dansyl-L-asparagine0.170
L-Thyroxine0.167
R-Warfarin0.134
Salicylic acid0.134
Diiodosalicylic acid0.130
CMPF0.091
Site 2_IIIA
Dansyl-L-sarcosine0.169
L-Thyroxine0.167
Dansyl-L-norvaline0.167
Diazepam0.166
Diflunisal0.134
Propofol0.106
Indoxyl sulphate0.103
(S)-Ibuprofen0.096
Site 3_IB
Compound 30.274
Azapropazone0.188
Bilirubin0.172
Fusidic acid0.092

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Chemical structure