Prediction : 1-4-bromophenyl-n-4-keto-1h-thieno32-dpyrimidin-2-ylmethyl-n-methyl-cyclopropanecarboxamide - 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 = 418.340 
logP = 3.690 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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 10.435
Compound 20.407
Indomethacin0.261
Azapropazone0.238
Iodipamide0.226
L-Thyroxine0.204
Phenylbutazone0.198
Dansyl-L-asparagine0.170
R-Warfarin0.152
CMPF0.139
Salicylic acid0.128
Diiodosalicylic acid0.124
Site 2_IIIA
L-Thyroxine0.204
(S)-Ibuprofen0.193
Diazepam0.170
Dansyl-L-norvaline0.166
Diflunisal0.141
Dansyl-L-sarcosine0.132
Indoxyl sulphate0.130
Propofol0.125
Site 3_IB
Azapropazone0.254
Bilirubin0.185
Compound 30.176
Fusidic acid0.111

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Chemical structure