Prediction : 2-2-benzyl-6-methoxy-3h-inden-1-ylethyl-diethyl-amine - 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 = 335.530 
logP = 5.413 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
L-Thyroxine0.285
Compound 20.246
Indomethacin0.244
Compound 10.241
R-Warfarin0.190
Azapropazone0.183
Phenylbutazone0.170
Iodipamide0.167
Salicylic acid0.141
Diiodosalicylic acid0.135
CMPF0.125
Dansyl-L-asparagine0.115
Site 2_IIIA
L-Thyroxine0.285
Propofol0.195
(S)-Ibuprofen0.173
Diflunisal0.147
Diazepam0.145
Indoxyl sulphate0.127
Dansyl-L-norvaline0.114
Dansyl-L-sarcosine0.088
Site 3_IB
Azapropazone0.167
Bilirubin0.163
Fusidic acid0.138
Compound 30.116

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Chemical structure