Prediction : 5z-5-2-4-2-hydroxyethylpiperazin-4-ium-1-yl-4-keto-9-methyl-1h-pyrido12-apyrimidin-5-ium-3-ylmethylene-3-isopropyl-2-thioxo-thiazolidin-4-one - 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: 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 = 475.700 
logP = -0.013 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Azapropazone0.250
Compound 20.191
Indomethacin0.190
Compound 10.189
Iodipamide0.170
Phenylbutazone0.140
Dansyl-L-asparagine0.138
L-Thyroxine0.108
CMPF0.107
R-Warfarin0.105
Salicylic acid0.091
Diiodosalicylic acid0.086
Site 2_IIIA
Diazepam0.202
Dansyl-L-norvaline0.129
Dansyl-L-sarcosine0.126
Indoxyl sulphate0.120
L-Thyroxine0.108
Diflunisal0.104
(S)-Ibuprofen0.071
Propofol0.064
Site 3_IB
Azapropazone0.247
Compound 30.235
Bilirubin0.228
Fusidic acid0.087

Latest Predictions

Chemical structure