Prediction : acetic-acid-3s5s10r13r14s17r-514-dihydroxy-17-6-ketopyran-3-yl-13-methyl-10-methylol-23467891112151617-dodecahydro-1h-cyclopentaaphenanthren-3-yl-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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 460.620 
logP = 1.397 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
R-Warfarin0.461
CMPF0.284
L-Thyroxine0.226
Compound 20.219
Compound 10.208
Iodipamide0.172
Indomethacin0.159
Salicylic acid0.154
Diiodosalicylic acid0.145
Azapropazone0.144
Phenylbutazone0.137
Dansyl-L-asparagine0.119
Site 2_IIIA
(S)-Ibuprofen0.268
L-Thyroxine0.226
Propofol0.198
Diflunisal0.150
Dansyl-L-norvaline0.127
Diazepam0.108
Dansyl-L-sarcosine0.104
Indoxyl sulphate0.063
Site 3_IB
Fusidic acid0.250
Azapropazone0.154
Bilirubin0.086
Compound 30.083

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Chemical structure