Prediction : 3-35-dimethoxybenzoylamino-4-morpholino-benzoic-acid-ethyl-ester - 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 = 414.500 
logP = 2.636 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Iodipamide0.367
Indomethacin0.273
Salicylic acid0.254
Compound 20.237
Diiodosalicylic acid0.237
Compound 10.233
Azapropazone0.223
L-Thyroxine0.202
Phenylbutazone0.174
Dansyl-L-asparagine0.164
R-Warfarin0.126
CMPF0.100
Site 2_IIIA
Diflunisal0.234
Diazepam0.204
L-Thyroxine0.202
Dansyl-L-sarcosine0.191
Dansyl-L-norvaline0.166
Propofol0.163
Indoxyl sulphate0.154
(S)-Ibuprofen0.144
Site 3_IB
Azapropazone0.218
Compound 30.145
Bilirubin0.132
Fusidic acid0.096

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Chemical structure