Prediction : 1-23-dihydro-14-benzodioxin-6-yl-2-5-2-furyl-4-2-methoxyethyl-124-triazol-3-ylthioethanone - 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 = 401.480 
logP = 2.928 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Indomethacin0.202
Azapropazone0.192
L-Thyroxine0.190
CMPF0.175
R-Warfarin0.162
Compound 20.161
Compound 10.159
Dansyl-L-asparagine0.141
Iodipamide0.137
Salicylic acid0.130
Diiodosalicylic acid0.127
Phenylbutazone0.125
Site 2_IIIA
L-Thyroxine0.190
Diazepam0.181
Dansyl-L-norvaline0.146
Diflunisal0.140
Dansyl-L-sarcosine0.128
Propofol0.128
(S)-Ibuprofen0.113
Indoxyl sulphate0.095
Site 3_IB
Azapropazone0.196
Bilirubin0.148
Compound 30.133
Fusidic acid0.080

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Chemical structure