Prediction : 3-4-ethylphenyl-n-5-trifluoromethyl-1h-124-triazol-3-ylpropionimidate - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 311.320 
logP = 3.657 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 10.250
Compound 20.242
L-Thyroxine0.204
Azapropazone0.197
CMPF0.195
Indomethacin0.194
Iodipamide0.177
Salicylic acid0.173
Diiodosalicylic acid0.172
R-Warfarin0.153
Phenylbutazone0.137
Dansyl-L-asparagine0.113
Site 2_IIIA
(S)-Ibuprofen0.257
L-Thyroxine0.204
Propofol0.204
Diazepam0.193
Diflunisal0.192
Indoxyl sulphate0.126
Dansyl-L-norvaline0.119
Dansyl-L-sarcosine0.105
Site 3_IB
Azapropazone0.197
Bilirubin0.161
Compound 30.130
Fusidic acid0.101

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Chemical structure