Prediction : 3-4-chloro-6-4-piperonylpiperazinopyrimidin-2-ylthiomethylphenyl-4-ethylpiperazinomethanone - 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 = 595.230 
logP = 5.302 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.259
Compound 10.222
Compound 20.215
Azapropazone0.215
L-Thyroxine0.196
Iodipamide0.183
Dansyl-L-asparagine0.176
Salicylic acid0.168
Diiodosalicylic acid0.155
Phenylbutazone0.143
CMPF0.124
R-Warfarin0.116
Site 2_IIIA
Diazepam0.213
L-Thyroxine0.196
Diflunisal0.175
Dansyl-L-norvaline0.173
Dansyl-L-sarcosine0.159
Indoxyl sulphate0.125
Propofol0.119
(S)-Ibuprofen0.114
Site 3_IB
Azapropazone0.220
Compound 30.180
Bilirubin0.179
Fusidic acid0.092

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Chemical structure