Prediction : 1-5-2-aminothiazol-4-ylindolin-1-yl-2-methyl-butan-1-one - 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 = 301.450 
logP = 3.014 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Compound 10.341
Compound 20.335
Iodipamide0.291
Phenylbutazone0.274
Indomethacin0.247
L-Thyroxine0.200
Dansyl-L-asparagine0.196
Azapropazone0.195
R-Warfarin0.159
CMPF0.141
Salicylic acid0.123
Diiodosalicylic acid0.119
Site 2_IIIA
Diazepam0.244
L-Thyroxine0.200
Dansyl-L-norvaline0.199
Dansyl-L-sarcosine0.170
Diflunisal0.163
(S)-Ibuprofen0.157
Propofol0.142
Indoxyl sulphate0.114
Site 3_IB
Compound 30.241
Azapropazone0.200
Bilirubin0.193
Fusidic acid0.106

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Chemical structure