Prediction : 4-ethoxy-n-2-9-ketoacridin-10-ylacetyl-3-methoxy-benzohydrazide - 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 = 445.510 
logP = 1.859 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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
Indomethacin0.369
Compound 20.278
Compound 10.253
L-Thyroxine0.242
Azapropazone0.229
Salicylic acid0.214
Iodipamide0.199
Diiodosalicylic acid0.191
Phenylbutazone0.188
R-Warfarin0.181
Dansyl-L-asparagine0.149
CMPF0.109
Site 2_IIIA
L-Thyroxine0.242
Indoxyl sulphate0.208
Diflunisal0.191
Propofol0.171
Diazepam0.164
Dansyl-L-norvaline0.144
(S)-Ibuprofen0.142
Dansyl-L-sarcosine0.138
Site 3_IB
Azapropazone0.230
Compound 30.148
Bilirubin0.145
Fusidic acid0.086

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Chemical structure