Prediction : 5r-5-hydroxy-3-3-pyridyl-5-trifluoromethyl-2-pyrazolin-1-yl-3-pyridylmethanone - 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 = 336.300 
logP = 1.149 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 20.327
Compound 10.322
Indomethacin0.253
Azapropazone0.210
Iodipamide0.209
Phenylbutazone0.184
CMPF0.148
L-Thyroxine0.146
Dansyl-L-asparagine0.140
R-Warfarin0.139
Diiodosalicylic acid0.113
Salicylic acid0.109
Site 2_IIIA
Diazepam0.170
L-Thyroxine0.146
Dansyl-L-norvaline0.140
(S)-Ibuprofen0.132
Dansyl-L-sarcosine0.126
Diflunisal0.117
Indoxyl sulphate0.098
Propofol0.088
Site 3_IB
Bilirubin0.223
Azapropazone0.214
Compound 30.208
Fusidic acid0.097

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Chemical structure