Prediction : 4-acetamido-n-2-1s-1-methylpropylphenylbenzamide - 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 = 310.430 
logP = 3.386 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Iodipamide0.347
Compound 10.327
Compound 20.327
Phenylbutazone0.279
Indomethacin0.233
Salicylic acid0.214
L-Thyroxine0.210
Dansyl-L-asparagine0.185
Diiodosalicylic acid0.184
R-Warfarin0.182
Azapropazone0.181
CMPF0.181
Site 2_IIIA
Diazepam0.316
(S)-Ibuprofen0.280
Propofol0.212
L-Thyroxine0.210
Dansyl-L-sarcosine0.195
Dansyl-L-norvaline0.189
Diflunisal0.174
Indoxyl sulphate0.126
Site 3_IB
Azapropazone0.181
Compound 30.114
Bilirubin0.108
Fusidic acid0.087

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Chemical structure