Prediction : n-2-keto-6-methoxy-1h-quinolin-3-ylmethyl-n-methyl-methanesulfonamide - 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 = 296.380 
logP = -0.242 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.318
Compound 20.265
Compound 10.253
Dansyl-L-asparagine0.204
Azapropazone0.195
L-Thyroxine0.186
Iodipamide0.176
R-Warfarin0.172
Salicylic acid0.171
Diiodosalicylic acid0.153
Phenylbutazone0.151
CMPF0.082
Site 2_IIIA
Dansyl-L-sarcosine0.239
Indoxyl sulphate0.225
Dansyl-L-norvaline0.216
L-Thyroxine0.186
Propofol0.158
Diflunisal0.148
Diazepam0.146
(S)-Ibuprofen0.129
Site 3_IB
Compound 30.214
Azapropazone0.190
Bilirubin0.136
Fusidic acid0.075

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Chemical structure