Prediction : 2-2-n-ethyl-n-p-tolylhydrazino-2-keto-ethylthio-n-5-methylisoxazol-3-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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 362.500 
logP = 2.680 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Phenylbutazone0.297
Iodipamide0.240
Azapropazone0.197
Compound 20.190
Indomethacin0.188
Compound 10.186
Dansyl-L-asparagine0.147
R-Warfarin0.135
L-Thyroxine0.130
CMPF0.128
Salicylic acid0.119
Diiodosalicylic acid0.115
Site 2_IIIA
Diazepam0.220
Dansyl-L-sarcosine0.164
Diflunisal0.155
Dansyl-L-norvaline0.148
L-Thyroxine0.130
Indoxyl sulphate0.123
(S)-Ibuprofen0.116
Propofol0.099
Site 3_IB
Compound 30.197
Azapropazone0.197
Bilirubin0.137
Fusidic acid0.060

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Chemical structure