Prediction : 4-1-benzyl-3-3-methoxyphenylpyrazole-4-carbonyl-nn-diethyl-piperazine-1-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 = 475.650 
logP = 3.524 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Indomethacin0.311
Compound 20.278
Compound 10.262
Azapropazone0.256
L-Thyroxine0.223
Phenylbutazone0.169
Iodipamide0.150
Salicylic acid0.146
Dansyl-L-asparagine0.144
Diiodosalicylic acid0.135
R-Warfarin0.128
CMPF0.097
Site 2_IIIA
L-Thyroxine0.223
Diflunisal0.189
Dansyl-L-norvaline0.150
(S)-Ibuprofen0.137
Dansyl-L-sarcosine0.135
Indoxyl sulphate0.134
Propofol0.123
Diazepam0.122
Site 3_IB
Azapropazone0.262
Bilirubin0.179
Compound 30.166
Fusidic acid0.115

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Chemical structure