Prediction : 2-4-3-chlorophenyl-124-triazol-3-ylthio-n-1s-1-p-cumenylethylacetamide - 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 = 415.000 
logP = 5.153 
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
Indomethacin0.268
Compound 20.264
Compound 10.259
Azapropazone0.252
Dansyl-L-asparagine0.200
Iodipamide0.188
L-Thyroxine0.183
Phenylbutazone0.170
Salicylic acid0.160
Diiodosalicylic acid0.145
R-Warfarin0.141
CMPF0.133
Site 2_IIIA
Diazepam0.229
(S)-Ibuprofen0.220
Dansyl-L-sarcosine0.209
Dansyl-L-norvaline0.204
L-Thyroxine0.183
Indoxyl sulphate0.179
Propofol0.176
Diflunisal0.148
Site 3_IB
Azapropazone0.253
Compound 30.166
Bilirubin0.124
Fusidic acid0.100

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Chemical structure