Prediction : 4-fluoro-n-isobutyl-n-2-keto-2-4-phenylthiazol-2-ylaminoethylbenzamide - 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 = 411.540 
logP = 4.435 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 10.288
Compound 20.282
Indomethacin0.196
Phenylbutazone0.192
Iodipamide0.183
Azapropazone0.175
Dansyl-L-asparagine0.164
L-Thyroxine0.149
Diiodosalicylic acid0.131
R-Warfarin0.130
Salicylic acid0.128
CMPF0.118
Site 2_IIIA
Diflunisal0.195
Diazepam0.190
Dansyl-L-norvaline0.160
Dansyl-L-sarcosine0.156
L-Thyroxine0.149
(S)-Ibuprofen0.105
Propofol0.096
Indoxyl sulphate0.095
Site 3_IB
Compound 30.329
Bilirubin0.213
Azapropazone0.179
Fusidic acid0.093

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Chemical structure