Prediction : n-5-chloro-2-methyl-phenyl-4-isopropyl-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 = 287.810 
logP = 4.960 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Iodipamide0.339
Indomethacin0.291
Compound 20.287
Compound 10.280
Phenylbutazone0.262
Salicylic acid0.221
Dansyl-L-asparagine0.199
Diiodosalicylic acid0.190
Azapropazone0.167
L-Thyroxine0.159
CMPF0.145
R-Warfarin0.132
Site 2_IIIA
Diazepam0.327
(S)-Ibuprofen0.241
Dansyl-L-sarcosine0.220
Propofol0.205
Dansyl-L-norvaline0.203
Diflunisal0.180
L-Thyroxine0.159
Indoxyl sulphate0.114
Site 3_IB
Azapropazone0.166
Compound 30.125
Bilirubin0.104
Fusidic acid0.077

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Chemical structure