Prediction : n-3-bromophenyl-3-4-keto-5678-tetrahydro-3h-benzothiopheno23-dpyrimidin-2-ylmethylthiopropionamide - 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 = 478.470 
logP = 4.327 
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
Compound 10.261
Compound 20.246
Iodipamide0.216
Phenylbutazone0.209
Azapropazone0.192
Indomethacin0.185
Dansyl-L-asparagine0.182
L-Thyroxine0.130
CMPF0.124
R-Warfarin0.117
Salicylic acid0.093
Diiodosalicylic acid0.092
Site 2_IIIA
Dansyl-L-norvaline0.189
Diazepam0.169
Dansyl-L-sarcosine0.153
L-Thyroxine0.130
Diflunisal0.123
(S)-Ibuprofen0.111
Indoxyl sulphate0.098
Propofol0.076
Site 3_IB
Compound 30.240
Bilirubin0.208
Azapropazone0.203
Fusidic acid0.102

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Chemical structure