Prediction : 2-5-amino-8-ethyl-7-methyl-124triazolo43-cpyrimidin-3-ylthio-n-o-phenetyl-acetamide - albumin

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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 = 386.530 
logP = 2.688 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Azapropazone0.297
Indomethacin0.293
Iodipamide0.233
Compound 10.221
Compound 20.215
Phenylbutazone0.213
L-Thyroxine0.189
Dansyl-L-asparagine0.181
CMPF0.162
Salicylic acid0.159
Diiodosalicylic acid0.147
R-Warfarin0.114
Site 2_IIIA
Diazepam0.242
L-Thyroxine0.189
Dansyl-L-norvaline0.183
Dansyl-L-sarcosine0.180
Diflunisal0.168
Indoxyl sulphate0.151
Propofol0.123
(S)-Ibuprofen0.117
Site 3_IB
Azapropazone0.305
Compound 30.193
Bilirubin0.160
Fusidic acid0.089

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Chemical structure