Prediction : 2-2-amino-13-benzothiazol-6-yl-13-benzoxazol-5-ylamine - 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 = 282.350 
logP = 2.413 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Azapropazone0.211
Compound 20.205
Compound 10.197
Indomethacin0.183
Phenylbutazone0.164
Iodipamide0.162
R-Warfarin0.159
CMPF0.153
Dansyl-L-asparagine0.121
Salicylic acid0.109
Diiodosalicylic acid0.100
L-Thyroxine0.094
Site 2_IIIA
Indoxyl sulphate0.126
Dansyl-L-sarcosine0.122
Dansyl-L-norvaline0.121
Diazepam0.120
Diflunisal0.106
Propofol0.098
L-Thyroxine0.094
(S)-Ibuprofen0.093
Site 3_IB
Azapropazone0.216
Compound 30.209
Bilirubin0.120
Fusidic acid0.061

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Chemical structure