Prediction : 2e5s-5-4-acetoxyphenyl-3-keto-7-methyl-2-5-2-nitrophenyl-2-furylmethylene-5h-thiazolo32-apyrimidine-6-carboxylic-acid-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 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 = 573.620 
logP = 5.320 
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
Azapropazone0.211
Compound 10.178
Indomethacin0.176
Compound 20.166
L-Thyroxine0.148
CMPF0.146
R-Warfarin0.144
Phenylbutazone0.128
Iodipamide0.127
Dansyl-L-asparagine0.119
Diiodosalicylic acid0.086
Salicylic acid0.075
Site 2_IIIA
L-Thyroxine0.148
Diazepam0.144
Dansyl-L-norvaline0.116
Diflunisal0.100
Indoxyl sulphate0.096
Dansyl-L-sarcosine0.091
(S)-Ibuprofen0.083
Propofol0.067
Site 3_IB
Compound 30.224
Bilirubin0.220
Azapropazone0.205
Fusidic acid0.120

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Chemical structure