Prediction : n-4-methoxy-13-benzothiazol-2-yl-1-2-trifluoromethylphenylsulfonyl-isonipecotamide - 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 1 (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 = 499.580 
logP = 4.280 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Dansyl-L-asparagine0.302
Azapropazone0.259
Phenylbutazone0.223
Compound 10.220
Indomethacin0.217
Compound 20.214
Iodipamide0.188
L-Thyroxine0.179
R-Warfarin0.140
Diiodosalicylic acid0.109
CMPF0.107
Salicylic acid0.106
Site 2_IIIA
Dansyl-L-norvaline0.323
Dansyl-L-sarcosine0.265
L-Thyroxine0.179
Diazepam0.154
Indoxyl sulphate0.148
Propofol0.109
(S)-Ibuprofen0.104
Diflunisal0.103
Site 3_IB
Compound 30.328
Azapropazone0.270
Bilirubin0.204
Fusidic acid0.114

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Chemical structure