Prediction : 1-4-chlorobenzyl-6-methyl-5h-124triazolo43-bpyridazin-4-ium-8-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 = 275.740 
logP = 0.697 
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
Indomethacin0.365
Azapropazone0.307
Compound 20.261
Compound 10.250
Iodipamide0.200
L-Thyroxine0.197
Salicylic acid0.187
Diiodosalicylic acid0.177
Phenylbutazone0.164
CMPF0.140
Dansyl-L-asparagine0.136
R-Warfarin0.136
Site 2_IIIA
Diazepam0.216
Indoxyl sulphate0.209
L-Thyroxine0.197
Diflunisal0.171
(S)-Ibuprofen0.165
Propofol0.149
Dansyl-L-norvaline0.143
Dansyl-L-sarcosine0.138
Site 3_IB
Azapropazone0.316
Compound 30.155
Bilirubin0.131
Fusidic acid0.072

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Chemical structure