Prediction : 1-1-2-amylallylpyrrolidin-2-ylethanone - 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 = 223.400 
logP = 3.353 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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 20.201
Phenylbutazone0.193
Iodipamide0.188
Compound 10.164
L-Thyroxine0.148
Azapropazone0.122
Indomethacin0.122
Dansyl-L-asparagine0.117
R-Warfarin0.075
Diiodosalicylic acid0.059
Salicylic acid0.056
CMPF0.054
Site 2_IIIA
L-Thyroxine0.148
Dansyl-L-norvaline0.147
Dansyl-L-sarcosine0.095
Diazepam0.090
Diflunisal0.085
(S)-Ibuprofen0.082
Propofol0.044
Indoxyl sulphate0.009
Site 3_IB
Fusidic acid0.181
Azapropazone0.114
Bilirubin0.103
Compound 30.072

Latest Predictions

Chemical structure