Prediction : 2-2-3-bromo-4-methoxy-phenyl-2-keto-ethylthio-356-trimethyl-thieno23-dpyrimidin-4-one - 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: Albumin ligand (prediction accuracy: 92.1%), binding site 1 (prediction accuracy: 80.0%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 453.410 
logP = 4.856 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Azapropazone0.278
Indomethacin0.243
Compound 10.213
Compound 20.208
Iodipamide0.186
L-Thyroxine0.183
Dansyl-L-asparagine0.176
Phenylbutazone0.169
Diiodosalicylic acid0.156
Salicylic acid0.155
R-Warfarin0.137
CMPF0.114
Site 2_IIIA
Dansyl-L-norvaline0.188
L-Thyroxine0.183
Diflunisal0.175
Dansyl-L-sarcosine0.159
Diazepam0.142
Propofol0.124
(S)-Ibuprofen0.113
Indoxyl sulphate0.109
Site 3_IB
Azapropazone0.294
Compound 30.203
Bilirubin0.175
Fusidic acid0.117

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Chemical structure