Prediction : 5-e-3-5-2-methyl-4-nitro-phenyl-2-furylacryloylamino-2-morpholino-benzoic-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 = 491.540 
logP = 4.373 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Iodipamide0.300
Phenylbutazone0.208
Azapropazone0.198
Compound 20.197
Compound 10.194
CMPF0.191
Indomethacin0.163
Dansyl-L-asparagine0.152
R-Warfarin0.151
Salicylic acid0.150
Diiodosalicylic acid0.145
L-Thyroxine0.118
Site 2_IIIA
Diazepam0.204
Diflunisal0.177
Dansyl-L-sarcosine0.150
Dansyl-L-norvaline0.148
L-Thyroxine0.118
(S)-Ibuprofen0.099
Indoxyl sulphate0.086
Propofol0.086
Site 3_IB
Azapropazone0.189
Bilirubin0.171
Compound 30.160
Fusidic acid0.095

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Chemical structure