Prediction : 4-amino-n-2-benzamidoethyl-3-nitro-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 1 (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 = 328.360 
logP = 1.043 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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 10.251
Compound 20.250
Iodipamide0.241
Salicylic acid0.213
Indomethacin0.203
Diiodosalicylic acid0.196
Azapropazone0.170
Phenylbutazone0.157
Dansyl-L-asparagine0.153
L-Thyroxine0.139
R-Warfarin0.122
CMPF0.090
Site 2_IIIA
Diazepam0.189
Diflunisal0.186
Dansyl-L-sarcosine0.176
(S)-Ibuprofen0.156
Dansyl-L-norvaline0.154
Propofol0.144
L-Thyroxine0.139
Indoxyl sulphate0.138
Site 3_IB
Azapropazone0.163
Compound 30.119
Bilirubin0.117
Fusidic acid0.067

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Chemical structure