Prediction : 1-2-3r5r-35-dimethylpiperidino-2-keto-ethylpyrazole-4-carboxylic-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 = 265.350 
logP = 1.119 
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
Azapropazone0.241
Compound 20.231
Compound 10.212
Indomethacin0.208
Phenylbutazone0.197
Iodipamide0.177
L-Thyroxine0.163
Dansyl-L-asparagine0.160
Salicylic acid0.149
Diiodosalicylic acid0.140
CMPF0.113
R-Warfarin0.102
Site 2_IIIA
Dansyl-L-norvaline0.170
L-Thyroxine0.163
Dansyl-L-sarcosine0.140
Diazepam0.138
Diflunisal0.136
(S)-Ibuprofen0.123
Propofol0.110
Indoxyl sulphate0.104
Site 3_IB
Azapropazone0.255
Bilirubin0.157
Compound 30.108
Fusidic acid0.102

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Chemical structure