Prediction : 3-methyl-n-3-4-methylpiperidine-1-carbonyl-4-piperidino-phenylbutyramide - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 385.610 
logP = 3.988 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Iodipamide0.492
Compound 20.404
Compound 10.377
Phenylbutazone0.333
Indomethacin0.256
Dansyl-L-asparagine0.200
Azapropazone0.198
Salicylic acid0.184
Diiodosalicylic acid0.172
L-Thyroxine0.156
R-Warfarin0.139
CMPF0.116
Site 2_IIIA
Diazepam0.246
Dansyl-L-norvaline0.213
Dansyl-L-sarcosine0.175
Diflunisal0.165
(S)-Ibuprofen0.157
L-Thyroxine0.156
Propofol0.136
Indoxyl sulphate0.124
Site 3_IB
Azapropazone0.204
Bilirubin0.165
Compound 30.125
Fusidic acid0.106

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Chemical structure