Prediction : 4e-4-2-chlorobenzylidene-2-2-nitrophenyl-2-oxazolin-5-one - 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 = 328.720 
logP = 3.872 
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
Azapropazone0.201
Indomethacin0.175
Iodipamide0.160
L-Thyroxine0.145
Diiodosalicylic acid0.141
Salicylic acid0.139
Compound 20.131
Compound 10.129
CMPF0.122
Dansyl-L-asparagine0.114
Phenylbutazone0.106
R-Warfarin0.105
Site 2_IIIA
Diazepam0.242
L-Thyroxine0.145
Diflunisal0.126
Dansyl-L-norvaline0.123
Dansyl-L-sarcosine0.118
(S)-Ibuprofen0.117
Indoxyl sulphate0.106
Propofol0.097
Site 3_IB
Bilirubin0.204
Azapropazone0.187
Fusidic acid0.149
Compound 30.144

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Chemical structure