Prediction : 1-2-chlorobenzyl-n-1-3-furoyl-4-piperidyl-6-keto-nicotinamide - 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 = 439.930 
logP = 1.437 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Indomethacin0.343
Compound 20.333
Compound 10.308
Iodipamide0.216
Phenylbutazone0.207
CMPF0.206
Azapropazone0.206
R-Warfarin0.171
Dansyl-L-asparagine0.134
L-Thyroxine0.129
Salicylic acid0.119
Diiodosalicylic acid0.116
Site 2_IIIA
Diazepam0.168
Dansyl-L-norvaline0.134
L-Thyroxine0.129
Indoxyl sulphate0.128
Diflunisal0.126
Dansyl-L-sarcosine0.118
(S)-Ibuprofen0.117
Propofol0.101
Site 3_IB
Azapropazone0.211
Compound 30.178
Bilirubin0.158
Fusidic acid0.081

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Chemical structure