Prediction : 2-chloro-n-6-pyrazol-1-yl-3-pyridylbenzenesulfonamide - 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 = 334.810 
logP = 3.070 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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-asparagine0.251
Indomethacin0.244
Compound 10.214
Compound 20.206
Azapropazone0.202
L-Thyroxine0.132
Iodipamide0.132
Salicylic acid0.129
Diiodosalicylic acid0.125
Phenylbutazone0.122
R-Warfarin0.089
CMPF0.071
Site 2_IIIA
Dansyl-L-sarcosine0.265
Dansyl-L-norvaline0.265
Indoxyl sulphate0.179
Diazepam0.157
L-Thyroxine0.132
Diflunisal0.116
Propofol0.103
(S)-Ibuprofen0.090
Site 3_IB
Compound 30.226
Azapropazone0.207
Bilirubin0.138
Fusidic acid0.052

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Chemical structure