Prediction : 2-chloro-3-3r-2-mesyl-5-p-tolyl-3-pyrazolin-3-yl-6-methoxy-quinoline - 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 = 429.960 
logP = 4.119 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.283
Azapropazone0.178
Compound 20.175
Compound 10.173
L-Thyroxine0.152
Dansyl-L-asparagine0.140
R-Warfarin0.135
Phenylbutazone0.133
Iodipamide0.122
CMPF0.112
Salicylic acid0.095
Diiodosalicylic acid0.094
Site 2_IIIA
Indoxyl sulphate0.163
L-Thyroxine0.152
Dansyl-L-sarcosine0.142
Dansyl-L-norvaline0.141
Diazepam0.137
(S)-Ibuprofen0.128
Propofol0.121
Diflunisal0.099
Site 3_IB
Compound 30.250
Bilirubin0.196
Azapropazone0.166
Fusidic acid0.081

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Chemical structure