Prediction : 2-acetyl-2s-tetrahydrofuran-2-ylmethylamino-n-benzyl-n-5-methyl-2-thienylmethylacetamide - 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	=	400.590
logP	=	2.684
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	1

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 2	0.288
Compound 1	0.276
Indomethacin	0.216
Iodipamide	0.205
Dansyl-L-asparagine	0.203
Azapropazone	0.201
L-Thyroxine	0.187
Phenylbutazone	0.153
Diiodosalicylic acid	0.148
Salicylic acid	0.146
R-Warfarin	0.119
CMPF	0.094

Site 2_IIIA
Dansyl-L-norvaline	0.222
Dansyl-L-sarcosine	0.205
L-Thyroxine	0.187
Diflunisal	0.167
Diazepam	0.159
(S)-Ibuprofen	0.152
Propofol	0.125
Indoxyl sulphate	0.097

Site 3_IB
Azapropazone	0.212
Compound 3	0.172
Bilirubin	0.162
Fusidic acid	0.157

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Chemical structure