Prediction : 4-chloro-n-3-piperidinoquinoxalin-2-ylbenzenesulfonamide - 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 = 402.940 
logP = 5.076 
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
Dansyl-L-asparagine0.296
Indomethacin0.244
Phenylbutazone0.222
Compound 20.211
Compound 10.202
Azapropazone0.191
Iodipamide0.172
L-Thyroxine0.106
R-Warfarin0.091
CMPF0.067
Diiodosalicylic acid0.067
Salicylic acid0.066
Site 2_IIIA
Dansyl-L-norvaline0.312
Dansyl-L-sarcosine0.290
Indoxyl sulphate0.177
Diazepam0.166
(S)-Ibuprofen0.108
L-Thyroxine0.106
Diflunisal0.075
Propofol0.068
Site 3_IB
Compound 30.239
Azapropazone0.201
Bilirubin0.143
Fusidic acid0.054

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Chemical structure