Prediction : 2-chloro-n-1s-1-methylhexyl-5-pyrrolidinosulfonyl-benzamide - 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 = 386.990 
logP = 4.424 
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-asparagine0.327
Compound 20.308
Compound 10.275
Indomethacin0.251
Iodipamide0.210
Phenylbutazone0.171
Azapropazone0.153
Salicylic acid0.151
Diiodosalicylic acid0.144
L-Thyroxine0.135
R-Warfarin0.104
CMPF0.096
Site 2_IIIA
Dansyl-L-norvaline0.366
Dansyl-L-sarcosine0.314
Diazepam0.162
Diflunisal0.148
L-Thyroxine0.135
(S)-Ibuprofen0.130
Propofol0.111
Indoxyl sulphate0.086
Site 3_IB
Compound 30.166
Bilirubin0.160
Azapropazone0.152
Fusidic acid0.132

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Chemical structure