Prediction : 4-4-ethyl-2-keto-chromen-7-yloxymethyl-5-methyl-furan-2-carboxylic-acid-methyl-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 2 (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 = 342.370 
logP = 3.766 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
R-Warfarin0.368
CMPF0.288
Indomethacin0.204
Salicylic acid0.201
Diiodosalicylic acid0.183
L-Thyroxine0.181
Compound 20.168
Iodipamide0.167
Compound 10.155
Azapropazone0.149
Phenylbutazone0.116
Dansyl-L-asparagine0.098
Site 2_IIIA
Propofol0.200
Diflunisal0.199
L-Thyroxine0.181
(S)-Ibuprofen0.164
Diazepam0.157
Dansyl-L-sarcosine0.102
Indoxyl sulphate0.099
Dansyl-L-norvaline0.096
Site 3_IB
Azapropazone0.153
Bilirubin0.104
Fusidic acid0.104
Compound 30.101

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Chemical structure