Prediction : 1-3-3-4-chloro-3-methyl-pyrazol-1-ylpropylamino-3-keto-propylpyrazole-4-carboxylate - 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: Albumin ligand (prediction accuracy: 92.1%), binding site 1 (prediction accuracy: 80.0%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 338.810 
logP = 0.022 
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
Azapropazone0.325
Compound 20.268
Compound 10.255
Phenylbutazone0.252
Indomethacin0.232
Iodipamide0.208
Dansyl-L-asparagine0.170
L-Thyroxine0.166
Salicylic acid0.144
Diiodosalicylic acid0.137
CMPF0.133
R-Warfarin0.110
Site 2_IIIA
L-Thyroxine0.166
Dansyl-L-norvaline0.165
Diflunisal0.142
(S)-Ibuprofen0.131
Dansyl-L-sarcosine0.115
Propofol0.111
Diazepam0.111
Indoxyl sulphate0.071
Site 3_IB
Azapropazone0.349
Bilirubin0.151
Fusidic acid0.149
Compound 30.139

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Chemical structure