Prediction : spiro13-dioxepane-23-indoline-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: 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 = 219.260 
logP = 1.162 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Iodipamide0.335
Compound 20.286
Compound 10.281
Indomethacin0.264
L-Thyroxine0.253
Phenylbutazone0.252
Azapropazone0.227
Dansyl-L-asparagine0.202
CMPF0.172
Salicylic acid0.172
Diiodosalicylic acid0.171
R-Warfarin0.142
Site 2_IIIA
Diazepam0.274
L-Thyroxine0.253
(S)-Ibuprofen0.234
Dansyl-L-norvaline0.206
Dansyl-L-sarcosine0.181
Diflunisal0.181
Propofol0.160
Indoxyl sulphate0.117
Site 3_IB
Azapropazone0.227
Bilirubin0.151
Fusidic acid0.142
Compound 30.121

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Chemical structure