Prediction : n-5-morpholino-2-pyridyl-2-3-thienylacetamide - 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	=	303.420
logP	=	1.550
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	0

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
Compound 1	0.269
Phenylbutazone	0.268
Compound 2	0.255
Iodipamide	0.241
Indomethacin	0.216
Azapropazone	0.202
Dansyl-L-asparagine	0.178
L-Thyroxine	0.154
R-Warfarin	0.111
CMPF	0.103
Salicylic acid	0.092
Diiodosalicylic acid	0.091

Site 2_IIIA
Dansyl-L-norvaline	0.180
Dansyl-L-sarcosine	0.177
Diazepam	0.176
L-Thyroxine	0.154
Indoxyl sulphate	0.141
(S)-Ibuprofen	0.138
Diflunisal	0.104
Propofol	0.104

Site 3_IB
Compound 3	0.214
Azapropazone	0.212
Bilirubin	0.146
Fusidic acid	0.099

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Chemical structure