Prediction : 2r-2-3-keto-15-dimethyl-2-phenyl-3-pyrazolin-4-ylcarbamoylpyrrolidine-1-carboxylic-acid-tert-butyl-ester - 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 = 400.530 
logP = -0.402 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 20.339
Indomethacin0.313
Compound 10.311
Azapropazone0.286
Iodipamide0.251
Phenylbutazone0.249
L-Thyroxine0.192
Dansyl-L-asparagine0.183
R-Warfarin0.156
Salicylic acid0.144
Diiodosalicylic acid0.139
CMPF0.126
Site 2_IIIA
Diazepam0.232
L-Thyroxine0.192
Dansyl-L-norvaline0.180
Diflunisal0.165
Dansyl-L-sarcosine0.155
Indoxyl sulphate0.138
(S)-Ibuprofen0.117
Propofol0.116
Site 3_IB
Azapropazone0.303
Bilirubin0.198
Compound 30.191
Fusidic acid0.126

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Chemical structure