Prediction : 22-diketo-n-2-8-quinolylethyl-34-dihydropyrido21-c124thiadiazine-7-carboxamide - 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 = 382.480 
logP = 1.320 
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
Indomethacin0.306
Compound 20.303
Compound 10.284
Azapropazone0.233
Dansyl-L-asparagine0.187
Iodipamide0.178
L-Thyroxine0.151
Phenylbutazone0.134
R-Warfarin0.115
Diiodosalicylic acid0.097
Salicylic acid0.093
CMPF0.085
Site 2_IIIA
Diazepam0.189
Dansyl-L-norvaline0.184
Dansyl-L-sarcosine0.172
Indoxyl sulphate0.152
L-Thyroxine0.151
(S)-Ibuprofen0.107
Diflunisal0.106
Propofol0.090
Site 3_IB
Azapropazone0.233
Compound 30.217
Bilirubin0.194
Fusidic acid0.063

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Chemical structure