Prediction : 2r-1-3-diethylammoniopropyl-45-diketo-2-p-tolylpyrrolidin-3-ylidene-2-hydroxy-4-methoxy-phenylmethanolate - 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 = 452.600 
logP = 1.073 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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 10.266
Compound 20.260
Indomethacin0.252
L-Thyroxine0.247
Azapropazone0.245
R-Warfarin0.197
Phenylbutazone0.192
Iodipamide0.190
Diiodosalicylic acid0.162
Salicylic acid0.162
Dansyl-L-asparagine0.140
CMPF0.138
Site 2_IIIA
L-Thyroxine0.247
Diazepam0.176
Diflunisal0.170
(S)-Ibuprofen0.166
Propofol0.152
Dansyl-L-norvaline0.136
Indoxyl sulphate0.113
Dansyl-L-sarcosine0.104
Site 3_IB
Azapropazone0.231
Bilirubin0.229
Compound 30.177
Fusidic acid0.168

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Chemical structure