Prediction : 2-methoxy-4-nitro-phenyl-2-thenylideneamine - 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 2 (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 = 262.310 
logP = 3.258 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
L-Thyroxine0.178
Azapropazone0.169
Indomethacin0.168
Salicylic acid0.151
Diiodosalicylic acid0.144
Compound 10.133
R-Warfarin0.133
Compound 20.125
Dansyl-L-asparagine0.121
Iodipamide0.115
Phenylbutazone0.110
CMPF0.094
Site 2_IIIA
L-Thyroxine0.178
Propofol0.168
Diazepam0.157
Dansyl-L-norvaline0.134
Diflunisal0.132
Dansyl-L-sarcosine0.128
Indoxyl sulphate0.127
(S)-Ibuprofen0.120
Site 3_IB
Azapropazone0.168
Compound 30.134
Bilirubin0.113
Fusidic acid0.096

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Chemical structure