Prediction : 2-cyano-n-m-tolyl-3-5-phenyl-2-furylacrylamide - 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 = 328.390 
logP = 4.613 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Iodipamide0.308
Phenylbutazone0.267
CMPF0.190
Azapropazone0.189
Dansyl-L-asparagine0.175
Compound 20.165
Compound 10.162
R-Warfarin0.149
Indomethacin0.134
Salicylic acid0.123
Diiodosalicylic acid0.119
L-Thyroxine0.110
Site 2_IIIA
Diazepam0.233
Dansyl-L-norvaline0.164
Dansyl-L-sarcosine0.160
Diflunisal0.159
(S)-Ibuprofen0.113
L-Thyroxine0.110
Propofol0.089
Indoxyl sulphate0.089
Site 3_IB
Azapropazone0.178
Bilirubin0.171
Compound 30.156
Fusidic acid0.082

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Chemical structure