Prediction : 1-4-3-methoxyphenylphenyl-4-piperidyl-5-methyl-134-oxadiazol-2-ylmethylamine - 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 = 378.520 
logP = 2.694 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Phenylbutazone0.331
Iodipamide0.316
Compound 20.257
Indomethacin0.247
Compound 10.239
L-Thyroxine0.224
Azapropazone0.223
Salicylic acid0.182
R-Warfarin0.180
Dansyl-L-asparagine0.175
Diiodosalicylic acid0.172
CMPF0.133
Site 2_IIIA
L-Thyroxine0.224
Diflunisal0.216
Dansyl-L-norvaline0.185
Propofol0.169
Diazepam0.169
Dansyl-L-sarcosine0.145
(S)-Ibuprofen0.141
Indoxyl sulphate0.136
Site 3_IB
Azapropazone0.223
Bilirubin0.147
Compound 30.139
Fusidic acid0.113

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Chemical structure