Prediction : 3-3-2-hydroxyethylcarbamoylpyrazol-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 = 226.240 
logP = -1.396 
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
Compound 20.314
Azapropazone0.308
Compound 10.286
Indomethacin0.234
Phenylbutazone0.199
L-Thyroxine0.168
Iodipamide0.159
Dansyl-L-asparagine0.158
Salicylic acid0.147
Diiodosalicylic acid0.131
R-Warfarin0.130
CMPF0.128
Site 2_IIIA
L-Thyroxine0.168
Dansyl-L-norvaline0.152
Dansyl-L-sarcosine0.139
Diflunisal0.136
(S)-Ibuprofen0.133
Propofol0.123
Indoxyl sulphate0.122
Diazepam0.101
Site 3_IB
Azapropazone0.291
Bilirubin0.166
Fusidic acid0.135
Compound 30.117

Latest Predictions

Chemical structure