Prediction : 1-4-methoxyphenyl-25-dimethyl-pyrrole-3-carboxylic-acid-1r-2-keto-2-4-methanesulfonamidophenyl-1-methyl-ethyl-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 2 (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 = 470.590 
logP = 4.067 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Indomethacin0.463
Compound 20.333
Compound 10.321
L-Thyroxine0.282
Azapropazone0.250
Iodipamide0.216
Dansyl-L-asparagine0.215
Diiodosalicylic acid0.191
Salicylic acid0.185
R-Warfarin0.171
CMPF0.165
Phenylbutazone0.153
Site 2_IIIA
L-Thyroxine0.282
Dansyl-L-norvaline0.226
(S)-Ibuprofen0.221
Dansyl-L-sarcosine0.198
Indoxyl sulphate0.192
Diazepam0.188
Diflunisal0.185
Propofol0.160
Site 3_IB
Azapropazone0.246
Compound 30.212
Bilirubin0.197
Fusidic acid0.109

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Chemical structure