Prediction : 2r-2-4-cyclopropylcarbamoylpyrazol-1-ylpropionic-acid - 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 = 223.260 
logP = 0.225 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 1 
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
Azapropazone0.247
Compound 20.246
Compound 10.233
Indomethacin0.208
L-Thyroxine0.188
Dansyl-L-asparagine0.184
Iodipamide0.169
Phenylbutazone0.164
Salicylic acid0.137
Diiodosalicylic acid0.130
R-Warfarin0.102
CMPF0.099
Site 2_IIIA
Dansyl-L-norvaline0.196
L-Thyroxine0.188
Dansyl-L-sarcosine0.157
Diflunisal0.136
(S)-Ibuprofen0.123
Propofol0.121
Diazepam0.110
Indoxyl sulphate0.088
Site 3_IB
Azapropazone0.255
Bilirubin0.153
Fusidic acid0.144
Compound 30.100

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Chemical structure