Prediction : 5-chloro-2-phenyl-2-thioxo-13-dihydro-132l5-benzodiazaphosphole - 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 2 (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 = 280.730 
logP = 3.982 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Indomethacin0.149
Phenylbutazone0.110
Dansyl-L-asparagine0.108
Iodipamide0.094
R-Warfarin0.089
Compound 10.085
Compound 20.081
Azapropazone0.080
L-Thyroxine0.065
Salicylic acid0.054
Diiodosalicylic acid0.048
CMPF0.047
Site 2_IIIA
Diazepam0.149
Dansyl-L-sarcosine0.114
Dansyl-L-norvaline0.107
Indoxyl sulphate0.096
(S)-Ibuprofen0.091
Propofol0.067
L-Thyroxine0.065
Diflunisal0.059
Site 3_IB
Bilirubin0.093
Compound 30.092
Azapropazone0.082
Fusidic acid0.041

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Chemical structure