Prediction : 4-chloro-2-2-ketopyrrolidino-n-6-methyl-2-pyridylbenzamide - 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 = 329.810 
logP = 2.532 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 10.356
Compound 20.349
Iodipamide0.344
Indomethacin0.318
Phenylbutazone0.293
Azapropazone0.251
Dansyl-L-asparagine0.213
L-Thyroxine0.170
Diiodosalicylic acid0.162
Salicylic acid0.162
CMPF0.147
R-Warfarin0.136
Site 2_IIIA
Diazepam0.282
Dansyl-L-norvaline0.211
Dansyl-L-sarcosine0.187
L-Thyroxine0.170
(S)-Ibuprofen0.167
Diflunisal0.157
Indoxyl sulphate0.152
Propofol0.125
Site 3_IB
Azapropazone0.252
Compound 30.220
Bilirubin0.195
Fusidic acid0.084

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Chemical structure