Prediction : benzoic-acid-4-1-benzoyl-6-benzoylimino-purin-9-yl-22-dimethyl-3a466a-tetrahydrofuro34-d13dioxol-6-ylmethyl-ester - 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 = 619.680 
logP = 2.874 
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
Azapropazone0.247
Indomethacin0.244
Compound 10.224
Compound 20.214
Iodipamide0.186
L-Thyroxine0.164
Dansyl-L-asparagine0.149
Phenylbutazone0.134
Diiodosalicylic acid0.127
Salicylic acid0.120
CMPF0.118
R-Warfarin0.099
Site 2_IIIA
Diazepam0.179
L-Thyroxine0.164
Dansyl-L-norvaline0.136
Diflunisal0.126
Dansyl-L-sarcosine0.119
(S)-Ibuprofen0.113
Indoxyl sulphate0.109
Propofol0.087
Site 3_IB
Azapropazone0.252
Bilirubin0.164
Compound 30.148
Fusidic acid0.135

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Chemical structure