Prediction : n-4-chloro-3-trifluoromethylphenyl-3-iodo-4-methoxy-benzenesulfonamide - 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 = 491.670 
logP = 4.959 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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-asparagine0.281
L-Thyroxine0.257
Diiodosalicylic acid0.236
Indomethacin0.228
Iodipamide0.226
Salicylic acid0.169
Compound 10.149
Azapropazone0.148
Compound 20.146
Phenylbutazone0.123
R-Warfarin0.108
CMPF0.087
Site 2_IIIA
Dansyl-L-sarcosine0.321
Dansyl-L-norvaline0.290
L-Thyroxine0.257
Propofol0.157
Diazepam0.156
Diflunisal0.155
Indoxyl sulphate0.133
(S)-Ibuprofen0.119
Site 3_IB
Compound 30.183
Azapropazone0.147
Bilirubin0.123
Fusidic acid0.081

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Chemical structure