Prediction : 45-dibromo-n-1r-1-p-phenetylethylthiophene-2-carboxamide - 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 = 433.180 
logP = 4.601 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.267
Compound 10.245
Compound 20.244
L-Thyroxine0.225
Salicylic acid0.194
Azapropazone0.191
Diiodosalicylic acid0.182
Iodipamide0.165
Dansyl-L-asparagine0.144
R-Warfarin0.138
Phenylbutazone0.116
CMPF0.112
Site 2_IIIA
L-Thyroxine0.225
Propofol0.202
Diflunisal0.192
(S)-Ibuprofen0.162
Diazepam0.160
Dansyl-L-norvaline0.152
Dansyl-L-sarcosine0.140
Indoxyl sulphate0.111
Site 3_IB
Azapropazone0.196
Compound 30.176
Bilirubin0.142
Fusidic acid0.116

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Chemical structure