Prediction : 1-1-1-phthalimidocyclopentanecarbonylaminocyclopentanecarbonylaminocyclopentanecarboxylic-acid-methyl-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: 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 = 495.630 
logP = 3.104 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 20.385
Compound 10.354
Iodipamide0.305
Indomethacin0.286
Azapropazone0.227
Dansyl-L-asparagine0.224
L-Thyroxine0.215
Phenylbutazone0.207
Salicylic acid0.180
Diiodosalicylic acid0.179
R-Warfarin0.141
CMPF0.126
Site 2_IIIA
Dansyl-L-norvaline0.245
L-Thyroxine0.215
Dansyl-L-sarcosine0.212
Diflunisal0.206
Diazepam0.174
(S)-Ibuprofen0.167
Propofol0.130
Indoxyl sulphate0.073
Site 3_IB
Azapropazone0.239
Fusidic acid0.218
Bilirubin0.171
Compound 30.151

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Chemical structure