Prediction : 4-methyl-7-2s3s4r5s6s-345-trihydroxy-6-methyl-tetrahydropyran-2-yloxy-coumarin - 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 = 322.340 
logP = 1.063 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
R-Warfarin0.346
L-Thyroxine0.192
Indomethacin0.185
Diiodosalicylic acid0.162
Salicylic acid0.162
Azapropazone0.159
Iodipamide0.149
Compound 20.148
CMPF0.146
Compound 10.140
Dansyl-L-asparagine0.124
Phenylbutazone0.120
Site 2_IIIA
L-Thyroxine0.192
Propofol0.187
(S)-Ibuprofen0.141
Dansyl-L-norvaline0.136
Diflunisal0.135
Dansyl-L-sarcosine0.118
Indoxyl sulphate0.109
Diazepam0.098
Site 3_IB
Fusidic acid0.185
Azapropazone0.168
Bilirubin0.091
Compound 30.075

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Chemical structure