Prediction : 2r-n-cyclopropyl-2-phenyl-2-3-trifluoromethylbenzylaminoacetamide - 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 = 348.400 
logP = 3.685 
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 20.310
Compound 10.302
Indomethacin0.281
L-Thyroxine0.252
Iodipamide0.199
Salicylic acid0.178
Azapropazone0.166
Diiodosalicylic acid0.165
R-Warfarin0.153
Phenylbutazone0.151
Dansyl-L-asparagine0.147
CMPF0.121
Site 2_IIIA
(S)-Ibuprofen0.282
L-Thyroxine0.252
Propofol0.247
Diazepam0.205
Diflunisal0.179
Dansyl-L-sarcosine0.151
Dansyl-L-norvaline0.148
Indoxyl sulphate0.113
Site 3_IB
Azapropazone0.165
Bilirubin0.135
Fusidic acid0.102
Compound 30.092

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Chemical structure