Prediction : 2-4-benzyl-5-methyl-124-triazol-3-ylthio-n-2-methoxyphenylacetamide - 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 = 368.500 
logP = 3.161 
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
Indomethacin0.274
Iodipamide0.239
Azapropazone0.237
Compound 10.236
Compound 20.235
L-Thyroxine0.216
Phenylbutazone0.209
Dansyl-L-asparagine0.198
Salicylic acid0.169
Diiodosalicylic acid0.161
CMPF0.124
R-Warfarin0.120
Site 2_IIIA
Diazepam0.231
L-Thyroxine0.216
Dansyl-L-norvaline0.201
Dansyl-L-sarcosine0.192
Indoxyl sulphate0.165
Diflunisal0.164
Propofol0.150
(S)-Ibuprofen0.134
Site 3_IB
Azapropazone0.243
Compound 30.166
Bilirubin0.117
Fusidic acid0.086

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Chemical structure