Prediction : 4-chloro-3-2r6r-26-dimethylmorpholinosulfonyl-phenyl-2r-2-4-fluorophenylpyrrolidinomethanone - 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 = 481.030 
logP = 4.271 
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 20.343
Dansyl-L-asparagine0.328
Compound 10.324
Indomethacin0.283
Iodipamide0.192
L-Thyroxine0.188
Azapropazone0.177
Diiodosalicylic acid0.154
Phenylbutazone0.152
R-Warfarin0.143
Salicylic acid0.138
CMPF0.125
Site 2_IIIA
Dansyl-L-norvaline0.345
Dansyl-L-sarcosine0.325
L-Thyroxine0.188
(S)-Ibuprofen0.181
Diflunisal0.178
Diazepam0.172
Propofol0.135
Indoxyl sulphate0.090
Site 3_IB
Compound 30.209
Azapropazone0.177
Bilirubin0.170
Fusidic acid0.124

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Chemical structure