Prediction : n-2-chloro-5-trifluoromethylphenyl-2-1s-indan-1-yl-methyl-aminoacetamide - 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 = 382.840 
logP = 4.920 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 20.360
Compound 10.352
Indomethacin0.312
Iodipamide0.303
Phenylbutazone0.252
L-Thyroxine0.191
Azapropazone0.183
Dansyl-L-asparagine0.173
R-Warfarin0.158
CMPF0.138
Salicylic acid0.124
Diiodosalicylic acid0.120
Site 2_IIIA
Diazepam0.301
(S)-Ibuprofen0.203
L-Thyroxine0.191
Dansyl-L-norvaline0.183
Dansyl-L-sarcosine0.172
Propofol0.157
Diflunisal0.132
Indoxyl sulphate0.127
Site 3_IB
Azapropazone0.188
Bilirubin0.174
Compound 30.162
Fusidic acid0.111

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Chemical structure