Prediction : n-4-2-amino-2-keto-ethylphenyl-4-34-difluorophenylsulfonylaminobenzamide - 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 1 (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 = 445.480 
logP = 3.023 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Dansyl-L-asparagine0.356
Compound 20.354
Compound 10.354
Iodipamide0.280
Indomethacin0.266
Phenylbutazone0.230
L-Thyroxine0.193
Azapropazone0.169
Diiodosalicylic acid0.162
Salicylic acid0.152
CMPF0.139
R-Warfarin0.116
Site 2_IIIA
Dansyl-L-sarcosine0.376
Dansyl-L-norvaline0.369
Diazepam0.225
(S)-Ibuprofen0.195
L-Thyroxine0.193
Diflunisal0.181
Propofol0.139
Indoxyl sulphate0.114
Site 3_IB
Compound 30.187
Azapropazone0.168
Bilirubin0.144
Fusidic acid0.105

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Chemical structure