Prediction : 3-bromo-4-ethoxy-n-3-pyrrolidinophenylbenzamide - 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 = 389.320 
logP = 4.319 
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
Compound 20.297
Indomethacin0.293
Compound 10.290
Phenylbutazone0.268
Salicylic acid0.248
L-Thyroxine0.243
Diiodosalicylic acid0.228
Dansyl-L-asparagine0.211
Azapropazone0.200
R-Warfarin0.129
CMPF0.113
Site 2_IIIA
Diflunisal0.256
L-Thyroxine0.243
Dansyl-L-norvaline0.215
Diazepam0.215
Dansyl-L-sarcosine0.204
Propofol0.198
(S)-Ibuprofen0.162
Indoxyl sulphate0.153
Site 3_IB
Azapropazone0.200
Compound 30.140
Bilirubin0.120
Fusidic acid0.095

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Chemical structure