Prediction : 4-chloro-n-1r2r-1-2-fluorophenylcarbamoyl-2-methyl-butylbenzamide - 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 = 362.860 
logP = 4.435 
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 20.409
Iodipamide0.394
Compound 10.382
Phenylbutazone0.315
Indomethacin0.302
Dansyl-L-asparagine0.208
Azapropazone0.182
Diiodosalicylic acid0.175
L-Thyroxine0.174
Salicylic acid0.165
CMPF0.140
R-Warfarin0.136
Site 2_IIIA
Diazepam0.304
Dansyl-L-norvaline0.228
Diflunisal0.203
Dansyl-L-sarcosine0.193
L-Thyroxine0.174
(S)-Ibuprofen0.161
Propofol0.132
Indoxyl sulphate0.129
Site 3_IB
Azapropazone0.192
Bilirubin0.180
Compound 30.144
Fusidic acid0.105

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Chemical structure