Prediction : 1-25-dimethoxyphenylsulfonyl-n-3-trifluoromethylphenylisonipecotamide - 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 = 472.530 
logP = 3.638 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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-asparagine0.396
Iodipamide0.315
Phenylbutazone0.267
Compound 10.233
Compound 20.231
Indomethacin0.212
L-Thyroxine0.211
Azapropazone0.198
Salicylic acid0.139
Diiodosalicylic acid0.134
R-Warfarin0.121
CMPF0.103
Site 2_IIIA
Dansyl-L-norvaline0.430
Dansyl-L-sarcosine0.362
L-Thyroxine0.211
Diazepam0.195
Diflunisal0.138
Propofol0.136
Indoxyl sulphate0.126
(S)-Ibuprofen0.121
Site 3_IB
Azapropazone0.203
Compound 30.179
Bilirubin0.145
Fusidic acid0.118

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Chemical structure