Prediction : 3s-22-dimethyl-3-2-methylprop-1-enylcyclopropanecarboxylic-acid-5-benzyl-3-furylmethyl-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 = 338.480 
logP = 4.935 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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
CMPF0.403
R-Warfarin0.268
L-Thyroxine0.196
Azapropazone0.187
Compound 20.178
Iodipamide0.172
Compound 10.169
Indomethacin0.159
Salicylic acid0.156
Phenylbutazone0.147
Diiodosalicylic acid0.140
Dansyl-L-asparagine0.131
Site 2_IIIA
(S)-Ibuprofen0.241
L-Thyroxine0.196
Propofol0.183
Diazepam0.182
Diflunisal0.152
Dansyl-L-norvaline0.145
Dansyl-L-sarcosine0.104
Indoxyl sulphate0.068
Site 3_IB
Fusidic acid0.294
Azapropazone0.170
Bilirubin0.145
Compound 30.092

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Chemical structure