Prediction : 2s-2-3-13-dimethylpyrazol-4-ylmethyl-methyl-carbamoylpyrazol-1-ylpropionate - 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 = 304.370 
logP = 0.208 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 20.286
Azapropazone0.272
Compound 10.268
Indomethacin0.227
Phenylbutazone0.172
L-Thyroxine0.172
Dansyl-L-asparagine0.156
Iodipamide0.144
R-Warfarin0.142
Salicylic acid0.128
CMPF0.122
Diiodosalicylic acid0.116
Site 2_IIIA
L-Thyroxine0.172
Dansyl-L-norvaline0.164
Dansyl-L-sarcosine0.139
Diflunisal0.128
(S)-Ibuprofen0.117
Propofol0.115
Diazepam0.113
Indoxyl sulphate0.103
Site 3_IB
Azapropazone0.262
Bilirubin0.175
Fusidic acid0.142
Compound 30.125

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Chemical structure