Prediction : 2-4-methyl-5-4-morpholinosulfonylphenyl-124-triazol-3-ylthio-n-m-tolylacetamide - 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 = 487.660 
logP = 3.074 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Dansyl-L-asparagine0.330
Azapropazone0.218
Iodipamide0.215
Indomethacin0.188
Compound 20.184
Compound 10.181
Phenylbutazone0.171
Salicylic acid0.129
L-Thyroxine0.127
Diiodosalicylic acid0.120
CMPF0.100
R-Warfarin0.093
Site 2_IIIA
Dansyl-L-sarcosine0.367
Dansyl-L-norvaline0.339
Diazepam0.206
Indoxyl sulphate0.137
Diflunisal0.130
L-Thyroxine0.127
(S)-Ibuprofen0.114
Propofol0.107
Site 3_IB
Azapropazone0.224
Compound 30.189
Bilirubin0.132
Fusidic acid0.081

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Chemical structure