Prediction : 34-dichloro-n-o-tolylbenzothiophene-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 = 336.250 
logP = 5.583 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.268
Iodipamide0.267
Compound 20.258
Compound 10.252
Phenylbutazone0.205
Azapropazone0.168
Dansyl-L-asparagine0.167
Salicylic acid0.134
Diiodosalicylic acid0.129
R-Warfarin0.117
L-Thyroxine0.117
CMPF0.109
Site 2_IIIA
Diazepam0.240
Dansyl-L-norvaline0.182
Dansyl-L-sarcosine0.172
Diflunisal0.127
(S)-Ibuprofen0.123
L-Thyroxine0.117
Indoxyl sulphate0.108
Propofol0.105
Site 3_IB
Azapropazone0.177
Compound 30.166
Bilirubin0.134
Fusidic acid0.087

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Chemical structure