Prediction : 4-ethyl-1-ethyl-35-dimethyl-pyrazol-4-ylmethylcarbamoyl-2-methyl-pyrazole-3-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: 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 = 332.430 
logP = 0.471 
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
Azapropazone0.286
Compound 20.254
Indomethacin0.251
Compound 10.236
Phenylbutazone0.196
Iodipamide0.178
L-Thyroxine0.173
Salicylic acid0.164
Diiodosalicylic acid0.155
Dansyl-L-asparagine0.135
CMPF0.126
R-Warfarin0.122
Site 2_IIIA
L-Thyroxine0.173
Diflunisal0.167
Dansyl-L-norvaline0.143
Dansyl-L-sarcosine0.123
(S)-Ibuprofen0.122
Diazepam0.111
Propofol0.102
Indoxyl sulphate0.071
Site 3_IB
Azapropazone0.294
Compound 30.160
Bilirubin0.158
Fusidic acid0.156

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Chemical structure