Prediction : 2-4-benzylpiperazino-2-keto-ethyl-2-4-chloroanilino-2-keto-ethyl-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 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 = 415.990 
logP = 1.294 
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
Iodipamide0.268
Compound 20.241
Compound 10.235
Phenylbutazone0.225
Indomethacin0.223
Dansyl-L-asparagine0.218
Salicylic acid0.169
Azapropazone0.162
L-Thyroxine0.160
Diiodosalicylic acid0.146
R-Warfarin0.110
CMPF0.093
Site 2_IIIA
Diazepam0.338
Dansyl-L-sarcosine0.265
Dansyl-L-norvaline0.224
(S)-Ibuprofen0.163
L-Thyroxine0.160
Indoxyl sulphate0.153
Propofol0.151
Diflunisal0.150
Site 3_IB
Azapropazone0.161
Bilirubin0.122
Compound 30.113
Fusidic acid0.069

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Chemical structure