Prediction : n-3-chloro-4-difluoromethoxyphenyl-2-4-4-cyano-2-pyridylpiperazinoacetamide - 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 = 421.870 
logP = 3.537 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Indomethacin0.280
Azapropazone0.223
Iodipamide0.220
Phenylbutazone0.202
Compound 20.195
Compound 10.191
Dansyl-L-asparagine0.184
L-Thyroxine0.167
R-Warfarin0.150
Salicylic acid0.138
Diiodosalicylic acid0.133
CMPF0.072
Site 2_IIIA
Diazepam0.264
Indoxyl sulphate0.216
Dansyl-L-sarcosine0.214
Dansyl-L-norvaline0.187
L-Thyroxine0.167
Diflunisal0.137
Propofol0.117
(S)-Ibuprofen0.102
Site 3_IB
Azapropazone0.224
Compound 30.185
Bilirubin0.155
Fusidic acid0.076

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Chemical structure