Prediction : n-2-cyclopentylamino-1-2-furyl-2-keto-ethyl-n-5-methylisoxazol-3-yl-n-phenethyl-succinamide - 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 = 492.630 
logP = 3.306 
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
Compound 20.338
Compound 10.326
Iodipamide0.254
Indomethacin0.246
Phenylbutazone0.227
CMPF0.203
R-Warfarin0.197
Azapropazone0.185
Dansyl-L-asparagine0.173
L-Thyroxine0.164
Salicylic acid0.087
Diiodosalicylic acid0.086
Site 2_IIIA
Diazepam0.229
L-Thyroxine0.164
Dansyl-L-norvaline0.164
(S)-Ibuprofen0.153
Dansyl-L-sarcosine0.138
Indoxyl sulphate0.115
Diflunisal0.108
Propofol0.102
Site 3_IB
Bilirubin0.196
Azapropazone0.194
Compound 30.177
Fusidic acid0.098

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Chemical structure