Prediction : n-3-bromobenzylideneamino-2-3-methyl-1h-benzimidazol-3-ium-2-ylthioacetamide - 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 = 404.340 
logP = 4.198 
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
Azapropazone0.268
Iodipamide0.204
Indomethacin0.203
Compound 20.193
Phenylbutazone0.186
Dansyl-L-asparagine0.181
Compound 10.178
Salicylic acid0.161
Diiodosalicylic acid0.153
L-Thyroxine0.150
CMPF0.108
R-Warfarin0.099
Site 2_IIIA
Dansyl-L-norvaline0.184
Diazepam0.179
Dansyl-L-sarcosine0.173
Diflunisal0.164
L-Thyroxine0.150
(S)-Ibuprofen0.148
Indoxyl sulphate0.143
Propofol0.121
Site 3_IB
Azapropazone0.275
Compound 30.167
Bilirubin0.121
Fusidic acid0.078

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Chemical structure