Prediction : 1-p-tolyl-2-5-8-quinolyloxymethyl-134-oxadiazol-2-ylthioethanone - 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 2 (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 = 391.480 
logP = 4.403 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.294
Compound 20.228
Compound 10.219
Azapropazone0.212
Salicylic acid0.173
L-Thyroxine0.173
Iodipamide0.171
Diiodosalicylic acid0.159
R-Warfarin0.147
Phenylbutazone0.129
Dansyl-L-asparagine0.126
CMPF0.119
Site 2_IIIA
Indoxyl sulphate0.201
Diazepam0.184
L-Thyroxine0.173
Diflunisal0.168
Propofol0.163
(S)-Ibuprofen0.141
Dansyl-L-sarcosine0.133
Dansyl-L-norvaline0.126
Site 3_IB
Azapropazone0.212
Compound 30.161
Bilirubin0.138
Fusidic acid0.090

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Chemical structure