Prediction : 2s-2-6-bromo-1h-benzimidazol-2-ylthiobutyric-acid - 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 = 315.210 
logP = 3.748 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 1 
number of substituted benzene C(sp2) = 3 


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
Dansyl-L-asparagine0.226
Iodipamide0.201
Azapropazone0.192
Compound 20.183
Indomethacin0.181
Compound 10.179
Phenylbutazone0.171
Salicylic acid0.170
L-Thyroxine0.153
Diiodosalicylic acid0.148
CMPF0.125
R-Warfarin0.099
Site 2_IIIA
Dansyl-L-norvaline0.242
Dansyl-L-sarcosine0.202
(S)-Ibuprofen0.189
Indoxyl sulphate0.164
Diflunisal0.162
L-Thyroxine0.153
Diazepam0.125
Propofol0.105
Site 3_IB
Azapropazone0.198
Compound 30.131
Fusidic acid0.115
Bilirubin0.106

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Chemical structure