Prediction : n-3r4s-3-chloro-2-keto-4-phenyl-azetidin-1-yl-345-trimethoxy-benzamide - 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 = 390.850 
logP = 2.569 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.321
Compound 10.297
L-Thyroxine0.290
Compound 20.284
Azapropazone0.230
Phenylbutazone0.226
R-Warfarin0.203
Salicylic acid0.188
Diiodosalicylic acid0.177
Iodipamide0.174
CMPF0.158
Dansyl-L-asparagine0.154
Site 2_IIIA
L-Thyroxine0.290
(S)-Ibuprofen0.192
Propofol0.185
Diflunisal0.179
Diazepam0.142
Dansyl-L-norvaline0.136
Dansyl-L-sarcosine0.110
Indoxyl sulphate0.095
Site 3_IB
Azapropazone0.225
Compound 30.162
Bilirubin0.160
Fusidic acid0.107

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Chemical structure