Prediction : 3-acetamido-n-47-dimethyl-13-benzothiazol-2-ylpropionamide - 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 = 291.410 
logP = 1.856 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Azapropazone0.274
Phenylbutazone0.249
Compound 10.229
Compound 20.227
Indomethacin0.214
Iodipamide0.203
Dansyl-L-asparagine0.176
R-Warfarin0.139
L-Thyroxine0.135
Salicylic acid0.133
Diiodosalicylic acid0.128
CMPF0.115
Site 2_IIIA
Diazepam0.175
Dansyl-L-norvaline0.166
Dansyl-L-sarcosine0.155
Indoxyl sulphate0.141
(S)-Ibuprofen0.138
L-Thyroxine0.135
Diflunisal0.126
Propofol0.113
Site 3_IB
Compound 30.326
Azapropazone0.288
Bilirubin0.190
Fusidic acid0.088

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Chemical structure