Prediction : 5z-5-3-3-methyl-4-propoxy-phenyl-1-phenyl-pyrazol-4-ylmethylene-2-p-tolylthiazolo32-b124triazol-6-one - 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 = 533.700 
logP = 7.868 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Indomethacin0.239
Azapropazone0.238
Compound 20.228
Compound 10.225
L-Thyroxine0.168
Phenylbutazone0.157
Iodipamide0.144
Dansyl-L-asparagine0.140
R-Warfarin0.114
CMPF0.113
Salicylic acid0.109
Diiodosalicylic acid0.107
Site 2_IIIA
L-Thyroxine0.168
Diflunisal0.165
Dansyl-L-norvaline0.132
Indoxyl sulphate0.124
Diazepam0.124
Dansyl-L-sarcosine0.117
(S)-Ibuprofen0.103
Propofol0.094
Site 3_IB
Azapropazone0.227
Bilirubin0.221
Compound 30.217
Fusidic acid0.119

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Chemical structure