Prediction : 5-tert-butyl-3-morpholinomethyl-2-furoic-acid-hydron-chloride - 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 = 267.360 
logP = 2.283 
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
CMPF0.321
R-Warfarin0.184
Compound 20.180
Indomethacin0.173
Compound 10.171
Salicylic acid0.160
Diiodosalicylic acid0.144
L-Thyroxine0.142
Iodipamide0.141
Azapropazone0.129
Phenylbutazone0.112
Dansyl-L-asparagine0.109
Site 2_IIIA
Diflunisal0.163
Diazepam0.151
(S)-Ibuprofen0.147
L-Thyroxine0.142
Propofol0.138
Dansyl-L-sarcosine0.122
Dansyl-L-norvaline0.109
Indoxyl sulphate0.066
Site 3_IB
Azapropazone0.128
Fusidic acid0.125
Compound 30.120
Bilirubin0.111

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Chemical structure