Prediction : 1-3-4-bromobenzoylaminopropanoylaminocyclohexanecarboxylic-acid-methyl-ester - 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 = 411.330 
logP = 2.730 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 20.394
Compound 10.353
Iodipamide0.310
Indomethacin0.296
L-Thyroxine0.248
Phenylbutazone0.238
Azapropazone0.233
Dansyl-L-asparagine0.201
Salicylic acid0.198
Diiodosalicylic acid0.195
CMPF0.135
R-Warfarin0.130
Site 2_IIIA
L-Thyroxine0.248
Diflunisal0.223
Dansyl-L-norvaline0.205
(S)-Ibuprofen0.183
Dansyl-L-sarcosine0.170
Diazepam0.144
Propofol0.143
Indoxyl sulphate0.071
Site 3_IB
Azapropazone0.246
Fusidic acid0.235
Bilirubin0.142
Compound 30.128

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Chemical structure