Prediction : 6r9s-6-26-difluorophenyl-9-4-methoxyphenyl-56891011-hexahydrobenzob14benzodiazepin-7-one - 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 = 432.500 
logP = 4.919 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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 20.275
Compound 10.266
Phenylbutazone0.230
Indomethacin0.228
Iodipamide0.198
Azapropazone0.196
L-Thyroxine0.190
R-Warfarin0.172
Dansyl-L-asparagine0.147
CMPF0.129
Diiodosalicylic acid0.092
Salicylic acid0.088
Site 2_IIIA
L-Thyroxine0.190
Diazepam0.177
Dansyl-L-norvaline0.152
Indoxyl sulphate0.139
Diflunisal0.138
Dansyl-L-sarcosine0.126
(S)-Ibuprofen0.122
Propofol0.116
Site 3_IB
Bilirubin0.236
Compound 30.193
Azapropazone0.188
Fusidic acid0.156

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Chemical structure