Prediction : 4-2-amino-5-trifluoromethyl-3-pyridylamino-3-methyl-phenol - 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 = 283.280 
logP = 3.183 
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
Indomethacin0.246
Iodipamide0.224
Azapropazone0.197
Compound 20.189
Compound 10.186
Salicylic acid0.173
Diiodosalicylic acid0.172
Phenylbutazone0.166
L-Thyroxine0.157
Dansyl-L-asparagine0.127
R-Warfarin0.126
CMPF0.056
Site 2_IIIA
Indoxyl sulphate0.184
Propofol0.170
Diflunisal0.165
L-Thyroxine0.157
Dansyl-L-sarcosine0.151
Diazepam0.146
Dansyl-L-norvaline0.134
(S)-Ibuprofen0.119
Site 3_IB
Azapropazone0.197
Compound 30.185
Bilirubin0.126
Fusidic acid0.058

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Chemical structure