Prediction : 2-4-chloro-35-dimethyl-phenoxy-n-3-chloro-2-4-propionylpiperazinophenylacetamide - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 464.430 
logP = 5.011 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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
Indomethacin0.274
Iodipamide0.258
L-Thyroxine0.232
Dansyl-L-asparagine0.218
Phenylbutazone0.201
Compound 20.188
Azapropazone0.185
Compound 10.184
Salicylic acid0.172
Diiodosalicylic acid0.163
R-Warfarin0.148
CMPF0.115
Site 2_IIIA
Diazepam0.284
L-Thyroxine0.232
Dansyl-L-sarcosine0.230
Dansyl-L-norvaline0.223
Propofol0.190
Diflunisal0.182
(S)-Ibuprofen0.159
Indoxyl sulphate0.144
Site 3_IB
Azapropazone0.190
Bilirubin0.168
Compound 30.147
Fusidic acid0.092

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Chemical structure