Prediction : n-1h-indazol-7-yl-4-4-methyl-3-nitro-phenylsulfonylaminobenzamide - 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 = 451.500 
logP = 3.599 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 8 


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-asparagine0.284
Compound 10.281
Compound 20.280
Indomethacin0.243
Azapropazone0.227
Iodipamide0.225
Phenylbutazone0.216
Salicylic acid0.172
Diiodosalicylic acid0.172
L-Thyroxine0.154
R-Warfarin0.135
CMPF0.102
Site 2_IIIA
Dansyl-L-sarcosine0.317
Dansyl-L-norvaline0.291
Diazepam0.179
Indoxyl sulphate0.174
L-Thyroxine0.154
Diflunisal0.153
Propofol0.124
(S)-Ibuprofen0.104
Site 3_IB
Azapropazone0.222
Compound 30.222
Bilirubin0.146
Fusidic acid0.076

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Chemical structure