Prediction : 1-4-3-fluorophenylsulfonylpiperazino-2-1-phenylpyrazol-4-ylethanone - 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 = 428.530 
logP = 2.820 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Dansyl-L-asparagine0.343
Compound 20.279
Indomethacin0.276
Compound 10.274
Azapropazone0.219
Iodipamide0.196
L-Thyroxine0.186
Phenylbutazone0.174
Diiodosalicylic acid0.158
Salicylic acid0.150
R-Warfarin0.113
CMPF0.095
Site 2_IIIA
Dansyl-L-norvaline0.362
Dansyl-L-sarcosine0.342
L-Thyroxine0.186
Diflunisal0.182
Diazepam0.180
Indoxyl sulphate0.162
(S)-Ibuprofen0.124
Propofol0.123
Site 3_IB
Azapropazone0.230
Compound 30.220
Bilirubin0.179
Fusidic acid0.079

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Chemical structure