Prediction : n-2-cyclobutyl-4-keto-quinazolin-3-yl-2-ethoxy-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 1 (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 = 363.450 
logP = 2.329 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Compound 10.301
Indomethacin0.281
Compound 20.277
Azapropazone0.235
R-Warfarin0.218
Diiodosalicylic acid0.215
L-Thyroxine0.208
CMPF0.207
Iodipamide0.205
Salicylic acid0.203
Phenylbutazone0.167
Dansyl-L-asparagine0.131
Site 2_IIIA
L-Thyroxine0.208
Diflunisal0.193
Diazepam0.174
Indoxyl sulphate0.155
Propofol0.155
(S)-Ibuprofen0.133
Dansyl-L-norvaline0.131
Dansyl-L-sarcosine0.126
Site 3_IB
Azapropazone0.241
Bilirubin0.165
Compound 30.139
Fusidic acid0.095

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Chemical structure