Prediction : 246-trimethyl-n-3-piperidine-1-carbonyl-4-pyrrolidino-phenylbenzenesulfonamide - 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 = 455.680 
logP = 5.203 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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
Compound 20.340
Dansyl-L-asparagine0.340
Compound 10.327
Iodipamide0.325
Phenylbutazone0.246
Indomethacin0.240
Azapropazone0.183
Diiodosalicylic acid0.153
Salicylic acid0.152
L-Thyroxine0.144
R-Warfarin0.119
CMPF0.111
Site 2_IIIA
Dansyl-L-norvaline0.351
Dansyl-L-sarcosine0.338
Diazepam0.205
Diflunisal0.156
L-Thyroxine0.144
(S)-Ibuprofen0.125
Indoxyl sulphate0.117
Propofol0.116
Site 3_IB
Compound 30.232
Bilirubin0.188
Azapropazone0.187
Fusidic acid0.096

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Chemical structure