Prediction : n-acetyl-2-4-methoxyphenylimino-chromene-3-carboxamide - 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 = 336.370 
logP = 2.673 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
R-Warfarin0.253
Indomethacin0.244
Compound 20.218
Compound 10.214
Azapropazone0.179
CMPF0.166
Salicylic acid0.163
Iodipamide0.157
L-Thyroxine0.153
Diiodosalicylic acid0.149
Phenylbutazone0.148
Dansyl-L-asparagine0.139
Site 2_IIIA
Indoxyl sulphate0.173
Diazepam0.164
L-Thyroxine0.153
Diflunisal0.152
Dansyl-L-sarcosine0.148
Propofol0.145
Dansyl-L-norvaline0.140
(S)-Ibuprofen0.123
Site 3_IB
Azapropazone0.178
Compound 30.152
Bilirubin0.112
Fusidic acid0.073

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Chemical structure