Prediction : n-34-dimethylphenyl-2-3-formylphenoxyacetamide - 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 = 283.350 
logP = 3.395 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Iodipamide0.366
Salicylic acid0.291
Indomethacin0.280
Diiodosalicylic acid0.250
L-Thyroxine0.233
Compound 20.224
Phenylbutazone0.222
Compound 10.218
Dansyl-L-asparagine0.182
Azapropazone0.179
R-Warfarin0.141
CMPF0.110
Site 2_IIIA
Diflunisal0.257
L-Thyroxine0.233
Dansyl-L-sarcosine0.220
Diazepam0.219
Propofol0.218
Dansyl-L-norvaline0.185
(S)-Ibuprofen0.163
Indoxyl sulphate0.144
Site 3_IB
Azapropazone0.185
Bilirubin0.116
Compound 30.106
Fusidic acid0.081

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Chemical structure