Prediction : 1-1-2-2-methoxyphenoxyethylindol-3-ylpropan-1-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%)

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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	=	323.420
logP	=	4.352
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
Indomethacin	0.469
Compound 2	0.349
Compound 1	0.319
L-Thyroxine	0.281
Azapropazone	0.238
Iodipamide	0.233
Salicylic acid	0.219
Dansyl-L-asparagine	0.209
Diiodosalicylic acid	0.195
R-Warfarin	0.191
Phenylbutazone	0.177
CMPF	0.136

Site 2_IIIA
L-Thyroxine	0.281
(S)-Ibuprofen	0.224
Propofol	0.218
Dansyl-L-norvaline	0.213
Indoxyl sulphate	0.213
Diflunisal	0.187
Dansyl-L-sarcosine	0.187
Diazepam	0.161

Site 3_IB
Azapropazone	0.245
Bilirubin	0.160
Compound 3	0.149
Fusidic acid	0.094

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Chemical structure