Prediction : 2-3-cyanophenylcarbamoyl-isopropyl-amino-n-2-furfuryl-n-2s-tetrahydrofuran-2-ylmethylacetamide - 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 = 424.550 
logP = 2.574 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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 20.353
Compound 10.327
Iodipamide0.311
Phenylbutazone0.253
Dansyl-L-asparagine0.228
Indomethacin0.219
Azapropazone0.215
CMPF0.176
L-Thyroxine0.176
R-Warfarin0.160
Diiodosalicylic acid0.116
Salicylic acid0.112
Site 2_IIIA
Diazepam0.234
Dansyl-L-norvaline0.226
Dansyl-L-sarcosine0.198
L-Thyroxine0.176
Indoxyl sulphate0.141
(S)-Ibuprofen0.138
Diflunisal0.133
Propofol0.101
Site 3_IB
Azapropazone0.225
Bilirubin0.174
Compound 30.156
Fusidic acid0.126

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Chemical structure