Prediction : 2-chloro-6-fluoro-benzyl-2-pyrazol-1-yl-3-pyridylmethylammonium - 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 = 317.800 
logP = 2.205 
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 20.337
Compound 10.337
Indomethacin0.314
Azapropazone0.245
Iodipamide0.189
Diiodosalicylic acid0.158
Salicylic acid0.158
L-Thyroxine0.154
Phenylbutazone0.138
Dansyl-L-asparagine0.118
R-Warfarin0.098
CMPF0.090
Site 2_IIIA
Diflunisal0.204
Diazepam0.201
Indoxyl sulphate0.169
L-Thyroxine0.154
Propofol0.131
Dansyl-L-sarcosine0.124
Dansyl-L-norvaline0.124
(S)-Ibuprofen0.117
Site 3_IB
Azapropazone0.246
Compound 30.188
Bilirubin0.169
Fusidic acid0.085

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Chemical structure