Prediction : 4-e-2-2-furylvinyl-1-methyl-36-dihydro-2h-pyridine - 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 = 189.280 
logP = 2.269 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
CMPF0.163
Phenylbutazone0.148
Compound 20.134
Iodipamide0.132
R-Warfarin0.131
Compound 10.126
Azapropazone0.117
L-Thyroxine0.111
Indomethacin0.100
Dansyl-L-asparagine0.086
Diiodosalicylic acid0.074
Salicylic acid0.073
Site 2_IIIA
Diazepam0.123
L-Thyroxine0.111
(S)-Ibuprofen0.089
Dansyl-L-norvaline0.084
Propofol0.076
Dansyl-L-sarcosine0.075
Diflunisal0.075
Indoxyl sulphate0.065
Site 3_IB
Bilirubin0.178
Compound 30.102
Azapropazone0.096
Fusidic acid0.092

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Chemical structure