Prediction : 22-dimethyl-n-pyrrolidine-1-carbothioylpropionamide - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 214.370 
logP = 2.266 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 20.177
Compound 10.172
Phenylbutazone0.171
Iodipamide0.167
L-Thyroxine0.114
Dansyl-L-asparagine0.114
Azapropazone0.108
Indomethacin0.105
R-Warfarin0.071
Diiodosalicylic acid0.064
Salicylic acid0.062
CMPF0.057
Site 2_IIIA
Dansyl-L-norvaline0.124
L-Thyroxine0.114
(S)-Ibuprofen0.108
Dansyl-L-sarcosine0.080
Diflunisal0.080
Diazepam0.074
Propofol0.049
Indoxyl sulphate0.031
Site 3_IB
Azapropazone0.118
Bilirubin0.075
Fusidic acid0.072
Compound 30.065

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Chemical structure