Prediction : 5-benzamido-2-4-methylpiperidino-n-2r-tetrahydrofuran-2-ylmethylbenzamide - 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 = 421.590 
logP = 3.513 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Iodipamide0.436
Compound 20.385
Compound 10.361
Phenylbutazone0.269
Indomethacin0.266
Azapropazone0.222
Dansyl-L-asparagine0.202
Salicylic acid0.171
L-Thyroxine0.171
Diiodosalicylic acid0.170
R-Warfarin0.116
CMPF0.114
Site 2_IIIA
Diazepam0.232
Dansyl-L-norvaline0.214
Dansyl-L-sarcosine0.196
Diflunisal0.172
L-Thyroxine0.171
(S)-Ibuprofen0.148
Propofol0.130
Indoxyl sulphate0.121
Site 3_IB
Azapropazone0.228
Bilirubin0.168
Fusidic acid0.133
Compound 30.131

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Chemical structure