Prediction : 1-2-pyrimidyl-n-2-pyrrolidine-1-carbonylphenylisonipecotamide - 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 = 379.510 
logP = 1.866 
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 20.406
Compound 10.405
Iodipamide0.392
Phenylbutazone0.324
Indomethacin0.262
Azapropazone0.252
Dansyl-L-asparagine0.198
Salicylic acid0.193
Diiodosalicylic acid0.182
L-Thyroxine0.159
CMPF0.147
R-Warfarin0.124
Site 2_IIIA
Diazepam0.259
Dansyl-L-norvaline0.201
Diflunisal0.183
Dansyl-L-sarcosine0.168
L-Thyroxine0.159
(S)-Ibuprofen0.151
Indoxyl sulphate0.130
Propofol0.123
Site 3_IB
Azapropazone0.260
Bilirubin0.194
Compound 30.168
Fusidic acid0.113

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Chemical structure