Prediction : 5-indan-5-yloxymethyl-n-2-4-methoxyphenylethyl-2-furamide - 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 = 391.500 
logP = 5.237 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Compound 20.348
Compound 10.335
L-Thyroxine0.291
Indomethacin0.270
R-Warfarin0.255
CMPF0.224
Iodipamide0.209
Salicylic acid0.184
Diiodosalicylic acid0.175
Azapropazone0.172
Phenylbutazone0.169
Dansyl-L-asparagine0.126
Site 2_IIIA
L-Thyroxine0.291
Diflunisal0.183
(S)-Ibuprofen0.180
Diazepam0.176
Propofol0.166
Dansyl-L-norvaline0.126
Dansyl-L-sarcosine0.104
Indoxyl sulphate0.096
Site 3_IB
Azapropazone0.181
Bilirubin0.163
Compound 30.144
Fusidic acid0.118

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Chemical structure