Prediction : 23-dichlorobenzyl-dimethyl-myristyl-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 = 401.540 
logP = 7.768 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 20.281
Indomethacin0.252
Compound 10.240
Iodipamide0.225
Phenylbutazone0.190
L-Thyroxine0.169
Salicylic acid0.169
Diiodosalicylic acid0.156
Azapropazone0.137
R-Warfarin0.129
Dansyl-L-asparagine0.121
CMPF0.086
Site 2_IIIA
Propofol0.197
(S)-Ibuprofen0.192
L-Thyroxine0.169
Diazepam0.167
Diflunisal0.149
Dansyl-L-norvaline0.139
Dansyl-L-sarcosine0.112
Indoxyl sulphate0.089
Site 3_IB
Azapropazone0.135
Fusidic acid0.126
Bilirubin0.102
Compound 30.089

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Chemical structure