Prediction : 2-13-benzothiazol-2-ylthio-1-224-trimethyl-1-quinolylethanone - 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 = 380.570 
logP = 5.303 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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 10.226
Compound 20.211
Azapropazone0.207
Iodipamide0.181
Phenylbutazone0.178
Indomethacin0.175
Dansyl-L-asparagine0.161
R-Warfarin0.147
L-Thyroxine0.126
CMPF0.102
Salicylic acid0.090
Diiodosalicylic acid0.084
Site 2_IIIA
Diazepam0.213
Dansyl-L-norvaline0.163
Dansyl-L-sarcosine0.159
L-Thyroxine0.126
Indoxyl sulphate0.115
Propofol0.103
(S)-Ibuprofen0.094
Diflunisal0.089
Site 3_IB
Compound 30.216
Bilirubin0.211
Azapropazone0.199
Fusidic acid0.095

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Chemical structure