Prediction : 2-2-phenoxyacetylthiocarbamoylamino-13-benzothiazole-6-carboxylic-acid-isopropyl-ester - 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 = 429.560 
logP = 4.550 
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
Azapropazone0.272
Compound 10.252
Compound 20.251
Indomethacin0.238
Iodipamide0.198
Salicylic acid0.180
L-Thyroxine0.172
Diiodosalicylic acid0.166
Phenylbutazone0.162
Dansyl-L-asparagine0.154
R-Warfarin0.143
CMPF0.107
Site 2_IIIA
Diflunisal0.180
L-Thyroxine0.172
Diazepam0.170
Dansyl-L-norvaline0.155
Dansyl-L-sarcosine0.151
Indoxyl sulphate0.139
(S)-Ibuprofen0.124
Propofol0.123
Site 3_IB
Azapropazone0.283
Compound 30.243
Bilirubin0.181
Fusidic acid0.100

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Chemical structure