Prediction : 4z-2-4-chlorophenyl-4-4-ethoxy-3-methoxy-benzylidene-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 = 357.810 
logP = 4.293 
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
Indomethacin0.209
L-Thyroxine0.202
Azapropazone0.192
Salicylic acid0.172
Diiodosalicylic acid0.165
Iodipamide0.131
R-Warfarin0.121
CMPF0.114
Compound 20.106
Compound 10.105
Dansyl-L-asparagine0.095
Phenylbutazone0.072
Site 2_IIIA
Diazepam0.203
L-Thyroxine0.202
Diflunisal0.160
Propofol0.126
(S)-Ibuprofen0.120
Dansyl-L-norvaline0.104
Dansyl-L-sarcosine0.104
Indoxyl sulphate0.096
Site 3_IB
Bilirubin0.194
Azapropazone0.183
Fusidic acid0.153
Compound 30.129

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Chemical structure