Prediction : n-2-1-benzyl-2-keto-2-2-ketotetrahydrothiophen-3-ylaminoethylamino-2-keto-ethyl-6-formamido-2-tyrosylaminohexanamide - 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 = 640.840 
logP = 0.706 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
L-Thyroxine0.318
Compound 20.312
Compound 10.298
Indomethacin0.268
Iodipamide0.229
Azapropazone0.213
R-Warfarin0.209
Phenylbutazone0.204
Dansyl-L-asparagine0.171
Salicylic acid0.167
Diiodosalicylic acid0.158
CMPF0.124
Site 2_IIIA
L-Thyroxine0.318
(S)-Ibuprofen0.200
Diazepam0.199
Propofol0.193
Dansyl-L-norvaline0.188
Diflunisal0.161
Dansyl-L-sarcosine0.155
Indoxyl sulphate0.105
Site 3_IB
Azapropazone0.230
Bilirubin0.156
Compound 30.126
Fusidic acid0.117

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Chemical structure