Prediction : 5-chloro-n-4-chloro-25-dimethoxy-phenyl-3-methyl-1-phenyl-pyrazole-4-carboxamide - 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 = 406.290 
logP = 4.214 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.312
Compound 10.287
Compound 20.275
Azapropazone0.244
Iodipamide0.235
L-Thyroxine0.221
Phenylbutazone0.197
Dansyl-L-asparagine0.177
Salicylic acid0.154
Diiodosalicylic acid0.148
R-Warfarin0.129
CMPF0.123
Site 2_IIIA
Diazepam0.229
L-Thyroxine0.221
Dansyl-L-norvaline0.184
Dansyl-L-sarcosine0.164
Diflunisal0.151
Indoxyl sulphate0.135
(S)-Ibuprofen0.112
Propofol0.111
Site 3_IB
Azapropazone0.255
Bilirubin0.182
Compound 30.180
Fusidic acid0.122

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Chemical structure