Prediction : n-cyclohexyl-4-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 = 336.500 
logP = 2.999 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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-asparagine0.382
Compound 20.325
Compound 10.295
Iodipamide0.241
Indomethacin0.213
Phenylbutazone0.188
Salicylic acid0.183
Diiodosalicylic acid0.171
Azapropazone0.158
L-Thyroxine0.155
R-Warfarin0.111
CMPF0.089
Site 2_IIIA
Dansyl-L-norvaline0.433
Dansyl-L-sarcosine0.373
Diflunisal0.173
L-Thyroxine0.155
(S)-Ibuprofen0.145
Propofol0.135
Diazepam0.128
Indoxyl sulphate0.092
Site 3_IB
Azapropazone0.163
Compound 30.162
Fusidic acid0.137
Bilirubin0.132

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Chemical structure