Prediction : n-2-4-chlorophenyl-5-phenyl-pyrazol-3-yl-2-4-methoxyphenylcarbamoyl-propyl-aminoacetamide - 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 = 518.060 
logP = 5.820 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.314
Compound 20.290
Compound 10.280
Azapropazone0.264
Iodipamide0.227
L-Thyroxine0.219
Phenylbutazone0.203
Dansyl-L-asparagine0.179
Diiodosalicylic acid0.137
Salicylic acid0.135
R-Warfarin0.122
CMPF0.120
Site 2_IIIA
Diazepam0.250
L-Thyroxine0.219
Dansyl-L-norvaline0.186
Diflunisal0.178
Dansyl-L-sarcosine0.173
Indoxyl sulphate0.146
(S)-Ibuprofen0.127
Propofol0.120
Site 3_IB
Azapropazone0.274
Compound 30.191
Bilirubin0.189
Fusidic acid0.085

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Chemical structure