Prediction : n-2-4-chlorobenzyl-13-benzoxazol-5-yl-5-4-methoxy-2-nitro-phenyl-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 = 503.920 
logP = 5.848 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 8 


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
Indomethacin0.292
Compound 20.247
Compound 10.244
Azapropazone0.216
R-Warfarin0.205
Iodipamide0.203
CMPF0.200
Phenylbutazone0.182
L-Thyroxine0.168
Salicylic acid0.121
Dansyl-L-asparagine0.120
Diiodosalicylic acid0.118
Site 2_IIIA
Diazepam0.227
L-Thyroxine0.168
Diflunisal0.154
Dansyl-L-norvaline0.115
Indoxyl sulphate0.114
Dansyl-L-sarcosine0.111
Propofol0.108
(S)-Ibuprofen0.104
Site 3_IB
Azapropazone0.208
Bilirubin0.181
Compound 30.169
Fusidic acid0.071

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Chemical structure