Prediction : 2r6r-4-2-24-dichlorophenoxyethyl-26-dimethyl-morpholine - 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: Non albumin ligand (prediction accuracy: 92.1%)

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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	=	304.240
logP	=	3.724
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	3

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
L-Thyroxine	0.237
Indomethacin	0.231
Salicylic acid	0.177
Diiodosalicylic acid	0.176
Compound 2	0.131
Compound 1	0.128
Iodipamide	0.128
Azapropazone	0.123
Dansyl-L-asparagine	0.119
Phenylbutazone	0.105
R-Warfarin	0.103
CMPF	0.055

Site 2_IIIA
L-Thyroxine	0.237
Propofol	0.205
Diflunisal	0.190
Dansyl-L-sarcosine	0.138
Diazepam	0.131
(S)-Ibuprofen	0.129
Dansyl-L-norvaline	0.127
Indoxyl sulphate	0.126

Site 3_IB
Azapropazone	0.127
Fusidic acid	0.076
Compound 3	0.075
Bilirubin	0.063

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Chemical structure