Prediction : n-4-chloro-3-nitro-phenyl-2-5-3-methoxyphenyltetrazol-2-ylacetamide - 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 = 388.800 
logP = 2.898 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.249
Iodipamide0.218
Phenylbutazone0.215
L-Thyroxine0.209
Compound 20.201
Compound 10.197
Azapropazone0.197
Salicylic acid0.154
Dansyl-L-asparagine0.150
Diiodosalicylic acid0.148
CMPF0.142
R-Warfarin0.117
Site 2_IIIA
Diazepam0.247
L-Thyroxine0.209
Dansyl-L-sarcosine0.159
Dansyl-L-norvaline0.157
Diflunisal0.138
Propofol0.136
Indoxyl sulphate0.127
(S)-Ibuprofen0.122
Site 3_IB
Azapropazone0.202
Compound 30.127
Bilirubin0.127
Fusidic acid0.089

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Chemical structure