Prediction : 1-1-1-2-methoxyethyltetrazol-5-ylpropyl-4-3-trifluoromethylphenylpiperazine - 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 = 398.490 
logP = 3.312 
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
Iodipamide0.244
Azapropazone0.219
Compound 20.209
Compound 10.205
Indomethacin0.184
L-Thyroxine0.176
Dansyl-L-asparagine0.167
Phenylbutazone0.164
Diiodosalicylic acid0.153
Salicylic acid0.152
R-Warfarin0.106
CMPF0.104
Site 2_IIIA
Diazepam0.194
Dansyl-L-norvaline0.182
L-Thyroxine0.176
Dansyl-L-sarcosine0.165
Propofol0.157
Diflunisal0.148
Indoxyl sulphate0.136
(S)-Ibuprofen0.131
Site 3_IB
Azapropazone0.204
Bilirubin0.150
Compound 30.103
Fusidic acid0.094

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Chemical structure