Prediction : 2-4-3-nitrophenylsulfamoylphenoxyacetic-acid-ethyl-ester - 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%)

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Please note that binding site 3 prediction is not included in the built in SVM model.

Calculated physicochemical properties:

Molecular Weight	=	380.410
logP	=	2.937
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	4

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-asparagine	0.304
L-Thyroxine	0.188
Indomethacin	0.176
Diiodosalicylic acid	0.155
Salicylic acid	0.154
Azapropazone	0.150
Iodipamide	0.129
Compound 1	0.129
Compound 2	0.126
Phenylbutazone	0.125
R-Warfarin	0.104
CMPF	0.089

Site 2_IIIA
Dansyl-L-sarcosine	0.349
Dansyl-L-norvaline	0.324
L-Thyroxine	0.188
Indoxyl sulphate	0.152
Propofol	0.140
Diflunisal	0.134
Diazepam	0.106
(S)-Ibuprofen	0.104

Site 3_IB
Compound 3	0.168
Azapropazone	0.149
Bilirubin	0.098
Fusidic acid	0.090

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Chemical structure