Prediction : 2s-2-3-2-bromophenoxy-4-keto-chromen-7-yloxypropionic-acid-isoamyl-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 = 475.360 
logP = 5.263 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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-Warfarin0.297
L-Thyroxine0.250
Indomethacin0.194
Azapropazone0.172
CMPF0.162
Compound 20.156
Salicylic acid0.148
Compound 10.148
Dansyl-L-asparagine0.145
Diiodosalicylic acid0.134
Iodipamide0.133
Phenylbutazone0.129
Site 2_IIIA
L-Thyroxine0.250
Propofol0.174
(S)-Ibuprofen0.154
Diflunisal0.146
Dansyl-L-norvaline0.140
Dansyl-L-sarcosine0.120
Diazepam0.105
Indoxyl sulphate0.091
Site 3_IB
Azapropazone0.176
Fusidic acid0.167
Bilirubin0.095
Compound 30.094

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Chemical structure