Prediction : 1-1-1-isoamyltetrazol-5-ylbutylisonipecotamide - 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 = 322.520 
logP = 2.382 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Compound 20.213
Compound 10.209
Azapropazone0.195
Iodipamide0.181
Phenylbutazone0.161
Indomethacin0.160
L-Thyroxine0.144
Dansyl-L-asparagine0.142
R-Warfarin0.107
Diiodosalicylic acid0.099
CMPF0.098
Salicylic acid0.092
Site 2_IIIA
L-Thyroxine0.144
Dansyl-L-norvaline0.143
Dansyl-L-sarcosine0.097
Diflunisal0.090
(S)-Ibuprofen0.089
Diazepam0.087
Propofol0.086
Indoxyl sulphate0.071
Site 3_IB
Azapropazone0.189
Fusidic acid0.132
Bilirubin0.127
Compound 30.087

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Chemical structure