Prediction : 1-1-1-37-dimethyloct-6-enylhydroxyaminomethyl-2-hydroxy-ethoxy-2-hydroxy-ethyl-5-methyl-pyrimidine-24-quinone - 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 = 413.580 
logP = 1.643 
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
Azapropazone0.243
Compound 20.208
Compound 10.194
Iodipamide0.183
Indomethacin0.170
Phenylbutazone0.144
L-Thyroxine0.137
Dansyl-L-asparagine0.125
R-Warfarin0.100
Diiodosalicylic acid0.098
CMPF0.092
Salicylic acid0.080
Site 2_IIIA
L-Thyroxine0.137
Dansyl-L-norvaline0.131
Diflunisal0.128
Diazepam0.128
Dansyl-L-sarcosine0.114
(S)-Ibuprofen0.091
Indoxyl sulphate0.089
Propofol0.069
Site 3_IB
Azapropazone0.233
Bilirubin0.163
Fusidic acid0.147
Compound 30.136

Latest Predictions

Chemical structure