Prediction : n-benzyl-5-cyclopentanecarbonylamino-2-4-2-methoxyphenylpiperazinobenzamide - 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 = 512.710 
logP = 5.187 
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
Iodipamide0.448
Compound 20.357
Compound 10.328
Phenylbutazone0.308
Indomethacin0.284
Azapropazone0.232
L-Thyroxine0.215
Dansyl-L-asparagine0.195
Salicylic acid0.190
Diiodosalicylic acid0.180
R-Warfarin0.154
CMPF0.111
Site 2_IIIA
Diazepam0.249
L-Thyroxine0.215
Dansyl-L-norvaline0.213
Dansyl-L-sarcosine0.174
Diflunisal0.173
Indoxyl sulphate0.152
Propofol0.151
(S)-Ibuprofen0.133
Site 3_IB
Azapropazone0.244
Bilirubin0.179
Compound 30.140
Fusidic acid0.121

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Chemical structure