Prediction : 2-chlorohydroquinone - 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 = 144.56 
logP = 1.96 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0 
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
Salicylic acid 0.273
Diiodosalicylic acid 0.207
L-Thyroxine 0.143
Indomethacin 0.140
R-Warfarin 0.108
Azapropazone 0.071
Iodipamide 0.066
Dansyl-L-asparagine 0.065
Phenylbutazone 0.058
Compound 2 0.055
Compound 1 0.054
CMPF 0.045
Site 2_IIIA
Propofol 0.308
Indoxyl sulphate 0.173
Diflunisal 0.171
(S)-Ibuprofen 0.157
L-Thyroxine 0.143
Diazepam 0.110
Dansyl-L-sarcosine 0.080
Dansyl-L-norvaline 0.071
Site 3_IB
Azapropazone 0.073
Fusidic acid 0.046
Compound 3 0.033
Bilirubin 0.031

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Chemical structure