Prediction : 2-bromo-13-dichloro-5-trifluoromethylbenzene - 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 = 293.890 
logP = 4.850 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Salicylic acid0.190
Indomethacin0.176
Diiodosalicylic acid0.171
Iodipamide0.158
L-Thyroxine0.150
Compound 20.124
Compound 10.121
R-Warfarin0.109
Phenylbutazone0.103
Azapropazone0.098
Dansyl-L-asparagine0.081
CMPF0.071
Site 2_IIIA
Propofol0.207
(S)-Ibuprofen0.200
Diflunisal0.188
Diazepam0.160
L-Thyroxine0.150
Dansyl-L-sarcosine0.107
Dansyl-L-norvaline0.088
Indoxyl sulphate0.059
Site 3_IB
Azapropazone0.096
Compound 30.068
Bilirubin0.059
Fusidic acid0.058

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Chemical structure