Prediction : 3-1-1-tert-amyltetrazol-5-ylpropyl-2-thenylaminomethyl-6-ethoxy-carbostyril - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 494.730 
logP = 4.075 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 20.302
Compound 10.297
Indomethacin0.294
Azapropazone0.243
L-Thyroxine0.190
Iodipamide0.188
R-Warfarin0.154
Dansyl-L-asparagine0.149
Diiodosalicylic acid0.135
Salicylic acid0.133
Phenylbutazone0.131
CMPF0.103
Site 2_IIIA
L-Thyroxine0.190
Indoxyl sulphate0.181
Dansyl-L-norvaline0.161
Dansyl-L-sarcosine0.141
Diflunisal0.138
Diazepam0.131
Propofol0.130
(S)-Ibuprofen0.112
Site 3_IB
Azapropazone0.234
Compound 30.209
Bilirubin0.172
Fusidic acid0.138

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Chemical structure