Prediction : cyclopentylmethylmethylamine - 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 = 113.230 
logP = 1.517 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Phenylbutazone0.182
Iodipamide0.176
Compound 20.131
Compound 10.102
L-Thyroxine0.089
Dansyl-L-asparagine0.080
Indomethacin0.080
Azapropazone0.067
R-Warfarin0.054
Diiodosalicylic acid0.032
CMPF0.028
Salicylic acid0.020
Site 2_IIIA
Dansyl-L-norvaline0.100
L-Thyroxine0.089
(S)-Ibuprofen0.060
Dansyl-L-sarcosine0.060
Diazepam0.047
Propofol0.047
Diflunisal0.041
Indoxyl sulphate0.000
Site 3_IB
Fusidic acid0.076
Azapropazone0.076
Bilirubin0.042
Compound 30.039

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Chemical structure