Prediction : 2-2r-3-keto-4h-14-benzoxazin-2-ylacetic-acid-1s-2-keto-1-methyl-2-o-toluidinoethyl-ester - 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 = 368.420 
logP = 2.531 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Iodipamide0.282
Indomethacin0.244
Phenylbutazone0.243
Azapropazone0.243
Compound 10.236
Dansyl-L-asparagine0.231
L-Thyroxine0.230
Compound 20.218
Salicylic acid0.169
Diiodosalicylic acid0.161
R-Warfarin0.142
CMPF0.129
Site 2_IIIA
L-Thyroxine0.230
Diazepam0.220
Dansyl-L-norvaline0.208
Diflunisal0.185
Dansyl-L-sarcosine0.185
Propofol0.150
(S)-Ibuprofen0.150
Indoxyl sulphate0.119
Site 3_IB
Azapropazone0.249
Fusidic acid0.142
Bilirubin0.138
Compound 30.137

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Chemical structure