Prediction : 4-tert-butyl-n-4-z-n-2r-2-3-methoxy-4-nitro-pyrazol-1-ylpropanoylamino-c-methyl-carbonimidoylphenylbenzamide - 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 2 (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 = 506.620 
logP = 4.359 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Indomethacin0.283
Azapropazone0.263
Compound 20.248
Compound 10.244
Iodipamide0.224
Phenylbutazone0.216
Dansyl-L-asparagine0.195
L-Thyroxine0.177
Diiodosalicylic acid0.141
Salicylic acid0.139
CMPF0.132
R-Warfarin0.115
Site 2_IIIA
Diazepam0.249
Dansyl-L-norvaline0.187
L-Thyroxine0.177
Dansyl-L-sarcosine0.173
(S)-Ibuprofen0.143
Indoxyl sulphate0.134
Diflunisal0.127
Propofol0.124
Site 3_IB
Azapropazone0.260
Bilirubin0.181
Compound 30.144
Fusidic acid0.101

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Chemical structure