Prediction : 1-1-1-tert-amyltetrazol-5-ylmethyl-4-piperidyl-2-methyl-benzimidazole - 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 = 367.560 
logP = 3.027 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Azapropazone0.313
Compound 20.291
Compound 10.265
Indomethacin0.254
Iodipamide0.234
Phenylbutazone0.231
Dansyl-L-asparagine0.160
Salicylic acid0.150
Diiodosalicylic acid0.143
L-Thyroxine0.127
R-Warfarin0.108
CMPF0.099
Site 2_IIIA
Indoxyl sulphate0.197
Dansyl-L-norvaline0.169
Dansyl-L-sarcosine0.142
Diflunisal0.139
Diazepam0.135
L-Thyroxine0.127
(S)-Ibuprofen0.119
Propofol0.118
Site 3_IB
Azapropazone0.310
Bilirubin0.139
Compound 30.130
Fusidic acid0.095

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Chemical structure