Prediction : 4-1-benzyl-4-piperidylpiperazino-3-pyridylmethanone - 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 = 364.540 
logP = 1.745 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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
Compound 20.382
Compound 10.356
Indomethacin0.296
Iodipamide0.283
Azapropazone0.236
Phenylbutazone0.234
Dansyl-L-asparagine0.195
Salicylic acid0.188
Diiodosalicylic acid0.175
L-Thyroxine0.167
R-Warfarin0.140
CMPF0.097
Site 2_IIIA
Dansyl-L-norvaline0.199
Diflunisal0.187
Dansyl-L-sarcosine0.178
Diazepam0.171
L-Thyroxine0.167
(S)-Ibuprofen0.160
Indoxyl sulphate0.152
Propofol0.139
Site 3_IB
Azapropazone0.244
Bilirubin0.177
Compound 30.169
Fusidic acid0.107

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Chemical structure