Prediction : n-5-bromo-2-pyridylthiophene-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 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 = 283.160 
logP = 2.705 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Iodipamide0.237
Compound 10.228
Compound 20.227
Phenylbutazone0.226
Indomethacin0.212
Azapropazone0.192
Dansyl-L-asparagine0.164
Salicylic acid0.128
Diiodosalicylic acid0.115
L-Thyroxine0.105
CMPF0.104
R-Warfarin0.095
Site 2_IIIA
Diazepam0.188
Dansyl-L-sarcosine0.176
Dansyl-L-norvaline0.173
Diflunisal0.128
Indoxyl sulphate0.116
(S)-Ibuprofen0.108
L-Thyroxine0.105
Propofol0.079
Site 3_IB
Compound 30.238
Azapropazone0.197
Bilirubin0.132
Fusidic acid0.080

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Chemical structure