Prediction : 4r-4-25-dimethoxyphenyl-34-dihydro-1h-benzohquinolin-2-one - 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 = 333.410 
logP = 3.435 
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
L-Thyroxine0.318
Iodipamide0.316
Compound 10.312
Compound 20.312
Indomethacin0.309
Phenylbutazone0.280
R-Warfarin0.266
Azapropazone0.213
Dansyl-L-asparagine0.185
Salicylic acid0.176
Diiodosalicylic acid0.175
CMPF0.169
Site 2_IIIA
Diazepam0.325
L-Thyroxine0.318
Propofol0.214
(S)-Ibuprofen0.200
Dansyl-L-norvaline0.188
Diflunisal0.169
Dansyl-L-sarcosine0.163
Indoxyl sulphate0.140
Site 3_IB
Azapropazone0.219
Bilirubin0.166
Compound 30.119
Fusidic acid0.090

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Chemical structure