Prediction : 3-2-furyl-n-2-thiazolin-2-ylacrylamide - 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 = 222.290 
logP = 1.966 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
CMPF0.150
R-Warfarin0.139
Azapropazone0.129
Iodipamide0.115
Phenylbutazone0.111
Dansyl-L-asparagine0.103
Compound 20.095
Compound 10.088
Salicylic acid0.081
Diiodosalicylic acid0.081
L-Thyroxine0.078
Indomethacin0.075
Site 2_IIIA
Diazepam0.145
Dansyl-L-sarcosine0.088
L-Thyroxine0.078
Dansyl-L-norvaline0.077
Diflunisal0.075
Indoxyl sulphate0.072
(S)-Ibuprofen0.072
Propofol0.060
Site 3_IB
Bilirubin0.153
Compound 30.150
Azapropazone0.118
Fusidic acid0.077

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Chemical structure