Prediction : n-5-tert-butyl-2-2-chlorophenylpyrazol-3-yl-2-ethyl-2-methoxyphenylcarbamoylaminoacetamide - 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 = 484.050 
logP = 5.179 
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
Indomethacin0.319
Compound 20.289
Compound 10.284
Azapropazone0.267
Iodipamide0.218
L-Thyroxine0.210
Phenylbutazone0.188
Dansyl-L-asparagine0.180
R-Warfarin0.139
CMPF0.133
Salicylic acid0.128
Diiodosalicylic acid0.125
Site 2_IIIA
Diazepam0.248
L-Thyroxine0.210
Dansyl-L-norvaline0.187
Dansyl-L-sarcosine0.168
Indoxyl sulphate0.146
Diflunisal0.134
(S)-Ibuprofen0.126
Propofol0.126
Site 3_IB
Azapropazone0.278
Bilirubin0.193
Compound 30.165
Fusidic acid0.093

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Chemical structure