Prediction : 9r-3-2-4-6-fluoroindoxazen-3-ylpiperidin-1-ium-1-ylethyl-9-hydroxy-2-methyl-6789-tetrahydropyrido12-apyrimidin-4-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 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 = 427.550 
logP = 1.076 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 10.329
Compound 20.324
Indomethacin0.256
Azapropazone0.245
Iodipamide0.201
CMPF0.183
Phenylbutazone0.178
R-Warfarin0.160
L-Thyroxine0.149
Dansyl-L-asparagine0.143
Diiodosalicylic acid0.119
Salicylic acid0.106
Site 2_IIIA
Diazepam0.187
L-Thyroxine0.149
Dansyl-L-norvaline0.148
Diflunisal0.148
(S)-Ibuprofen0.131
Dansyl-L-sarcosine0.121
Propofol0.098
Indoxyl sulphate0.083
Site 3_IB
Azapropazone0.250
Bilirubin0.199
Compound 30.150
Fusidic acid0.086

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Chemical structure