Prediction : 3-4-phenylpiperazin-1-ium-1-ylpropionate - albumin

 Predict more albumin - ligand interactions now!

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 = 234.330 
logP = -0.585 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Iodipamide0.284
Phenylbutazone0.280
Dansyl-L-asparagine0.259
L-Thyroxine0.191
Salicylic acid0.186
Compound 20.184
Compound 10.179
Diiodosalicylic acid0.169
Indomethacin0.167
Azapropazone0.155
R-Warfarin0.103
CMPF0.099
Site 2_IIIA
Dansyl-L-norvaline0.269
Dansyl-L-sarcosine0.258
Diazepam0.235
(S)-Ibuprofen0.211
L-Thyroxine0.191
Propofol0.164
Indoxyl sulphate0.162
Diflunisal0.160
Site 3_IB
Azapropazone0.160
Fusidic acid0.124
Bilirubin0.119
Compound 30.096

Latest Predictions

Chemical structure