Prediction : 4-amino-2-tert-butoxycarbonylamino-4-keto-butyric-acid - 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 = 232.270 
logP = -0.251 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 1 
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
Dansyl-L-asparagine0.242
Compound 10.193
Compound 20.190
Phenylbutazone0.189
L-Thyroxine0.188
Iodipamide0.184
Azapropazone0.142
Indomethacin0.131
Salicylic acid0.123
CMPF0.118
Diiodosalicylic acid0.117
R-Warfarin0.068
Site 2_IIIA
L-Thyroxine0.188
Dansyl-L-norvaline0.186
Dansyl-L-sarcosine0.161
(S)-Ibuprofen0.146
Diflunisal0.125
Diazepam0.113
Propofol0.075
Indoxyl sulphate0.025
Site 3_IB
Fusidic acid0.189
Azapropazone0.147
Bilirubin0.094
Compound 30.093

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Chemical structure