Prediction : 1-24-dimethoxyphenyl-3-2s-tetrahydrofuran-2-ylmethylthiourea - 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 = 296.430 
logP = 2.171 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Compound 20.237
Iodipamide0.226
Azapropazone0.222
Compound 10.219
Dansyl-L-asparagine0.217
L-Thyroxine0.215
Indomethacin0.215
Phenylbutazone0.199
Diiodosalicylic acid0.140
Salicylic acid0.127
R-Warfarin0.117
CMPF0.078
Site 2_IIIA
Dansyl-L-norvaline0.238
Dansyl-L-sarcosine0.220
L-Thyroxine0.215
Indoxyl sulphate0.154
Propofol0.143
Diazepam0.138
Diflunisal0.128
(S)-Ibuprofen0.115
Site 3_IB
Azapropazone0.234
Bilirubin0.121
Compound 30.109
Fusidic acid0.105

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Chemical structure