Prediction : 1-1-1-tert-amyltetrazol-5-yl-2-methyl-propyl-4-methyl-piperazine - 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 = 294.510 
logP = 2.602 
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
Azapropazone0.176
Compound 20.165
Compound 10.161
Indomethacin0.137
Iodipamide0.130
L-Thyroxine0.122
Dansyl-L-asparagine0.099
Diiodosalicylic acid0.099
Phenylbutazone0.095
Salicylic acid0.091
CMPF0.076
R-Warfarin0.067
Site 2_IIIA
L-Thyroxine0.122
Dansyl-L-norvaline0.106
Propofol0.096
Diazepam0.092
Diflunisal0.089
Indoxyl sulphate0.085
Dansyl-L-sarcosine0.081
(S)-Ibuprofen0.067
Site 3_IB
Azapropazone0.163
Bilirubin0.120
Fusidic acid0.083
Compound 30.071

Latest Predictions

Chemical structure