Prediction : n-1-2-methyl-3-furoylaminomethylcycloheptylcarbamic-acid-tert-butyl-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: 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 = 350.510 
logP = 3.225 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
CMPF0.278
Compound 20.266
Compound 10.228
Iodipamide0.215
Phenylbutazone0.189
R-Warfarin0.182
Indomethacin0.176
Azapropazone0.146
L-Thyroxine0.145
Dansyl-L-asparagine0.137
Salicylic acid0.137
Diiodosalicylic acid0.131
Site 2_IIIA
Diazepam0.171
Diflunisal0.152
L-Thyroxine0.145
Dansyl-L-norvaline0.138
(S)-Ibuprofen0.134
Dansyl-L-sarcosine0.118
Propofol0.115
Indoxyl sulphate0.061
Site 3_IB
Bilirubin0.152
Azapropazone0.150
Compound 30.137
Fusidic acid0.135

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Chemical structure