Prediction : 2-4-3s-25-diketo-1-p-phenetyl-pyrrolidin-3-ylpiperazinoacetamide - 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 = 360.460 
logP = 0.480 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Phenylbutazone0.351
Iodipamide0.304
Dansyl-L-asparagine0.275
Indomethacin0.233
Compound 10.231
Compound 20.222
L-Thyroxine0.221
Azapropazone0.197
Salicylic acid0.150
Diiodosalicylic acid0.142
R-Warfarin0.131
CMPF0.095
Site 2_IIIA
Dansyl-L-norvaline0.246
Diazepam0.238
Dansyl-L-sarcosine0.227
L-Thyroxine0.221
Indoxyl sulphate0.148
Diflunisal0.146
Propofol0.146
(S)-Ibuprofen0.125
Site 3_IB
Azapropazone0.203
Bilirubin0.146
Compound 30.129
Fusidic acid0.113

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Chemical structure