Prediction : 2-2-naphthoxy-1-piperazino-ethanone - 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 = 270.360 
logP = 1.623 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
L-Thyroxine0.229
Salicylic acid0.229
Diiodosalicylic acid0.190
Indomethacin0.178
Dansyl-L-asparagine0.161
Compound 20.137
Iodipamide0.135
Azapropazone0.134
Compound 10.133
R-Warfarin0.133
Phenylbutazone0.120
CMPF0.058
Site 2_IIIA
L-Thyroxine0.229
Diflunisal0.217
Propofol0.209
Dansyl-L-sarcosine0.202
Dansyl-L-norvaline0.164
(S)-Ibuprofen0.141
Indoxyl sulphate0.135
Diazepam0.123
Site 3_IB
Azapropazone0.138
Bilirubin0.089
Compound 30.082
Fusidic acid0.080

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Chemical structure