Prediction : 1-1-1-2-pyrimidyl-4-piperidyltriazol-4-ylcyclopentanol - 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 = 314.440 
logP = 1.620 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Azapropazone0.266
Compound 10.224
Compound 20.223
Indomethacin0.203
Iodipamide0.197
Phenylbutazone0.172
L-Thyroxine0.165
Dansyl-L-asparagine0.143
Diiodosalicylic acid0.139
Salicylic acid0.136
CMPF0.134
R-Warfarin0.130
Site 2_IIIA
L-Thyroxine0.165
Diazepam0.158
Dansyl-L-norvaline0.137
Diflunisal0.135
Propofol0.124
(S)-Ibuprofen0.117
Dansyl-L-sarcosine0.112
Indoxyl sulphate0.103
Site 3_IB
Azapropazone0.280
Compound 30.159
Bilirubin0.155
Fusidic acid0.095

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Chemical structure