Prediction : n-cyclohexyl-n-2-keto-1h-quinolin-3-ylmethylmethanesulfonamide - 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 = 334.480 
logP = 1.633 
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
Compound 20.337
Compound 10.309
Indomethacin0.271
Iodipamide0.239
Dansyl-L-asparagine0.230
Phenylbutazone0.213
Azapropazone0.199
R-Warfarin0.152
L-Thyroxine0.149
Salicylic acid0.115
Diiodosalicylic acid0.112
CMPF0.084
Site 2_IIIA
Dansyl-L-norvaline0.268
Dansyl-L-sarcosine0.219
Indoxyl sulphate0.172
L-Thyroxine0.149
Diazepam0.141
(S)-Ibuprofen0.130
Diflunisal0.118
Propofol0.111
Site 3_IB
Compound 30.221
Azapropazone0.199
Bilirubin0.147
Fusidic acid0.111

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Chemical structure