Prediction : 2-25-dimethylanilino-2-keto-ethyl-1s-indan-1-yl-methyl-ammonium - 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 = 309.470 
logP = 2.725 
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
Compound 20.389
Compound 10.380
Iodipamide0.343
Indomethacin0.293
Phenylbutazone0.286
L-Thyroxine0.204
Azapropazone0.197
Dansyl-L-asparagine0.184
R-Warfarin0.174
CMPF0.153
Salicylic acid0.144
Diiodosalicylic acid0.137
Site 2_IIIA
Diazepam0.324
(S)-Ibuprofen0.221
L-Thyroxine0.204
Dansyl-L-norvaline0.195
Dansyl-L-sarcosine0.184
Propofol0.171
Diflunisal0.150
Indoxyl sulphate0.136
Site 3_IB
Azapropazone0.203
Bilirubin0.169
Compound 30.160
Fusidic acid0.104

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Chemical structure