Prediction : n-4-fluorobenzyl-n-5-methyl-2-furylmethyl-4-phenyl-benzamide - 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 = 399.490 
logP = 5.676 
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 20.272
Compound 10.259
Iodipamide0.215
CMPF0.209
Salicylic acid0.204
Diiodosalicylic acid0.200
Phenylbutazone0.178
Indomethacin0.173
R-Warfarin0.171
Dansyl-L-asparagine0.158
Azapropazone0.146
L-Thyroxine0.145
Site 2_IIIA
Diflunisal0.309
Diazepam0.155
(S)-Ibuprofen0.152
L-Thyroxine0.145
Dansyl-L-norvaline0.144
Dansyl-L-sarcosine0.138
Propofol0.130
Indoxyl sulphate0.087
Site 3_IB
Azapropazone0.150
Compound 30.148
Bilirubin0.113
Fusidic acid0.093

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Chemical structure